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NCID-ZINC04804643

 MMsINC code: MMs02408782
Type: Neutral
Formula: C24H34O4S
SMILES:   S(C(=O)C)C1=C2CCC3C4CCC(OC(=O)CC)C4(CCC3C2(CCC1=O)C)C
InChI:   InChI=1/C24H34O4S/c1-5-21(27)28-20-9-8-16-15-6-7-18-22(29-14(2)25)19(26)11-13-23(18,3)17(15)10-12-24(16,20)4/h15-17,20H,5-13H2,1-4H3/t15-,16+,17-,20+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.598 g/mol  logS: -6.10911  SlogP: 5.4475  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082327  Sterimol/B1: 3.29917  Sterimol/B2: 4.65699  Sterimol/B3: 4.75663
  Sterimol/B4: 4.86093  Sterimol/L: 19.9311 
 
 Surface and Volume Properties
  Accessible surface: 659.727  Positive charged surface: 438.533  Negative charged surface: 221.194  Volume: 408.125
  Hydrophobic surface: 497.472  Hydrophilic surface: 162.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.