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NCID-ZINC05080289

 MMsINC code: MMs02436960
Type: Neutral
Formula: C21H32OS2
SMILES:   S1CCSC12CCC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H32OS2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3,15-18,22H,4-13H2,1-2H3/t15-,16-,17+,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.618 g/mol  logS: -6.00783  SlogP: 5.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11215  Sterimol/B1: 2.53449  Sterimol/B2: 2.60254  Sterimol/B3: 5.3475
  Sterimol/B4: 5.77337  Sterimol/L: 15.9454 
 
 Surface and Volume Properties
  Accessible surface: 546.856  Positive charged surface: 402.887  Negative charged surface: 143.969  Volume: 357.125
  Hydrophobic surface: 419.605  Hydrophilic surface: 127.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.