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ENAMINE-ZINC03419713

 MMsINC code: MMs01431168
Type: Neutral
Formula: C15H17ClN2OS
SMILES:   Clc1cc(NC(=O)CN(Cc2sccc2)C)ccc1C
InChI:   InChI=1/C15H17ClN2OS/c1-11-5-6-12(8-14(11)16)17-15(19)10-18(2)9-13-4-3-7-20-13/h3-8H,9-10H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.833 g/mol  logS: -3.95419  SlogP: 4.04682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483595  Sterimol/B1: 3.34944  Sterimol/B2: 3.75364  Sterimol/B3: 3.79515
  Sterimol/B4: 5.26205  Sterimol/L: 17.0436 
 
 Surface and Volume Properties
  Accessible surface: 560.494  Positive charged surface: 313.569  Negative charged surface: 246.924  Volume: 288.875
  Hydrophobic surface: 515.373  Hydrophilic surface: 45.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01431169
ENAMINE-ZINC03419713