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PUBCHEM-ZINC06067961

 MMsINC code: MMs03520925
Type: Neutral
Formula: C24H30O3S
SMILES:   S(C)C1C2C3C4C(C4)C4(OC(=O)CC4)C3(CCC2C2(C(C1)=CC(=O)C=C2)C)C
InChI:   InChI=1/C24H30O3S/c1-22-7-4-14(25)10-13(22)11-18(28-3)20-16(22)5-8-23(2)21(20)15-12-17(15)24(23)9-6-19(26)27-24/h4,7,10,15-18,20-21H,5-6,8-9,11-12H2,1-3H3/t15-,16+,17+,18-,20+,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.567 g/mol  logS: -5.36548  SlogP: 4.5675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190692  Sterimol/B1: 2.36967  Sterimol/B2: 3.44506  Sterimol/B3: 5.59796
  Sterimol/B4: 7.12745  Sterimol/L: 15.8872 
 
 Surface and Volume Properties
  Accessible surface: 579.254  Positive charged surface: 346.517  Negative charged surface: 232.737  Volume: 382
  Hydrophobic surface: 402.508  Hydrophilic surface: 176.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.