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PUBCHEM-ZINC06330379

 MMsINC code: MMs03675533
Type: Neutral
Formula: C15H19ClN2S
SMILES:   Clc1cc(NC(=S)NC2C3CC(C2)CC3)c(cc1)C
InChI:   InChI=1/C15H19ClN2S/c1-9-2-5-12(16)8-13(9)17-15(19)18-14-7-10-3-4-11(14)6-10/h2,5,8,10-11,14H,3-4,6-7H2,1H3,(H2,17,18,19)/t10-,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.85 g/mol  logS: -5.11046  SlogP: 4.12342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719148  Sterimol/B1: 1.969  Sterimol/B2: 3.68249  Sterimol/B3: 3.7052
  Sterimol/B4: 8.02894  Sterimol/L: 14.4463 
 
 Surface and Volume Properties
  Accessible surface: 516.117  Positive charged surface: 294.06  Negative charged surface: 222.057  Volume: 279.625
  Hydrophobic surface: 454.352  Hydrophilic surface: 61.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.