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NCID-ZINC01725652

 MMsINC code: MMs02349472
Type: Neutral
Formula: C11H12S
SMILES:   S\1CCC/C/1=C/c1ccccc1
InChI:   InChI=1/C11H12S/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,9H,4,7-8H2/b11-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -3.15422  SlogP: 3.5545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324902  Sterimol/B1: 2.76773  Sterimol/B2: 2.79479  Sterimol/B3: 3.28391
  Sterimol/B4: 4.5759  Sterimol/L: 12.0772 
 
 Surface and Volume Properties
  Accessible surface: 382.711  Positive charged surface: 239.562  Negative charged surface: 143.149  Volume: 182.25
  Hydrophobic surface: 355.641  Hydrophilic surface: 27.07
 
 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.