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MAYBRIDGE-ZINC01039288

 MMsINC code: MMs02153152
Type: Neutral
Formula: C10H12S
SMILES:   S1Cc2cc(C)c(cc2C1)C
InChI:   InChI=1/C10H12S/c1-7-3-9-5-11-6-10(9)4-8(7)2/h3-4H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.272 g/mol  logS: -3.42056  SlogP: 3.58304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522674  Sterimol/B1: 2.48691  Sterimol/B2: 2.51219  Sterimol/B3: 2.7299
  Sterimol/B4: 5.38484  Sterimol/L: 10.6436 
 
 Surface and Volume Properties
  Accessible surface: 361.028  Positive charged surface: 221.645  Negative charged surface: 139.383  Volume: 168.25
  Hydrophobic surface: 292.437  Hydrophilic surface: 68.591
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.