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PUBCHEM-ZINC02853517

 MMsINC code: MMs02939835
Type: Neutral
Formula: C13H20ClN3S
SMILES:   Clc1ccc(cc1)CNC(=S)NCCCN(C)C
InChI:   InChI=1/C13H20ClN3S/c1-17(2)9-3-8-15-13(18)16-10-11-4-6-12(14)7-5-11/h4-7H,3,8-10H2,1-2H3,(H2,15,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.843 g/mol  logS: -3.42282  SlogP: 2.5222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431256  Sterimol/B1: 2.25572  Sterimol/B2: 3.4533  Sterimol/B3: 3.94949
  Sterimol/B4: 6.4727  Sterimol/L: 18.8281 
 
 Surface and Volume Properties
  Accessible surface: 559.9  Positive charged surface: 368.988  Negative charged surface: 190.912  Volume: 281.375
  Hydrophobic surface: 456.536  Hydrophilic surface: 103.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02939836
PUBCHEM-ZINC02853517