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APOLLO-ZINC04277087

 MMsINC code: MMs00057538
Type: Neutral
Formula: C20H30S2
SMILES:   S(SC12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H30S2/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-22-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2/t13-,14+,15-,16-,17+,18-,19-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.592 g/mol  logS: -7.33918  SlogP: 6.3054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111331  Sterimol/B1: 2.38995  Sterimol/B2: 3.58322  Sterimol/B3: 4.489
  Sterimol/B4: 4.96261  Sterimol/L: 14.9327 
 
 Surface and Volume Properties
  Accessible surface: 544.505  Positive charged surface: 430.462  Negative charged surface: 114.044  Volume: 328.625
  Hydrophobic surface: 518.356  Hydrophilic surface: 26.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.