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PUBCHEM-ZINC02164332

 MMsINC code: MMs02878383
Type: Neutral
Formula: C15H17ClN2S
SMILES:   Clc1ccc(cc1)C(N1CCNCC1)c1sccc1
InChI:   InChI=1/C15H17ClN2S/c16-13-5-3-12(4-6-13)15(14-2-1-11-19-14)18-9-7-17-8-10-18/h1-6,11,15,17H,7-10H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.834 g/mol  logS: -3.48097  SlogP: 3.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21485  Sterimol/B1: 2.42436  Sterimol/B2: 3.63127  Sterimol/B3: 3.82448
  Sterimol/B4: 8.9774  Sterimol/L: 12.8482 
 
 Surface and Volume Properties
  Accessible surface: 500.616  Positive charged surface: 293.493  Negative charged surface: 207.123  Volume: 274.125
  Hydrophobic surface: 469.159  Hydrophilic surface: 31.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02878384
PUBCHEM-ZINC02164332