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NCID-ZINC04769080

 MMsINC code: MMs02401803
Type: Neutral
Formula: C24H29NO6S
SMILES:   S(C#N)C12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1=O)C)CCC1=CC(=O)CCC1
2C
InChI:   InChI=1/C24H29NO6S/c1-14(26)31-12-20(29)23(30)9-7-17-18-5-4-15-10-16(27)6-8-21(15,2)24(18,32-13-25)19(28)11-22(17,23)3/h10,17-18,30H,4-9,11-12H2,1-3H3/t17-,18-,21+,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=314.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.563 g/mol  logS: -4.48886  SlogP: 2.89748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.321749  Sterimol/B1: 3.10722  Sterimol/B2: 4.07405  Sterimol/B3: 4.74582
  Sterimol/B4: 8.43493  Sterimol/L: 12.3676 
 
 Surface and Volume Properties
  Accessible surface: 565.639  Positive charged surface: 330.449  Negative charged surface: 235.19  Volume: 404.25
  Hydrophobic surface: 346.45  Hydrophilic surface: 219.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.