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PUBCHEM-ZINC05557613

 MMsINC code: MMs03306205
Type: Neutral
Formula: C14H20ClNOS
SMILES:   Clc1ccc(cc1)C1(O)CCSCC1CN(C)C
InChI:   InChI=1/C14H20ClNOS/c1-16(2)9-12-10-18-8-7-14(12,17)11-3-5-13(15)6-4-11/h3-6,12,17H,7-10H2,1-2H3/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.839 g/mol  logS: -3.2069  SlogP: 3.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246574  Sterimol/B1: 2.12928  Sterimol/B2: 4.79885  Sterimol/B3: 6.00317
  Sterimol/B4: 6.46788  Sterimol/L: 11.2814 
 
 Surface and Volume Properties
  Accessible surface: 484.037  Positive charged surface: 311.876  Negative charged surface: 172.161  Volume: 270.625
  Hydrophobic surface: 418.203  Hydrophilic surface: 65.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03306206
PUBCHEM-ZINC05557613