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ASINEX-ZINC04912774

 MMsINC code: MMs00404135
Type: Neutral
Formula: C15H18Cl2N4O3S
SMILES:   Clc1cc(Cl)ccc1N(S(=O)(=O)C)CC(=O)NCCCn1ccnc1
InChI:   InChI=1/C15H18Cl2N4O3S/c1-25(23,24)21(14-4-3-12(16)9-13(14)17)10-15(22)19-5-2-7-20-8-6-18-11-20/h3-4,6,8-9,11H,2,5,7,10H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=58.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.306 g/mol  logS: -3.43393  SlogP: 2.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053743  Sterimol/B1: 2.44488  Sterimol/B2: 3.85827  Sterimol/B3: 3.92046
  Sterimol/B4: 9.41973  Sterimol/L: 17.7402 
 
 Surface and Volume Properties
  Accessible surface: 633.921  Positive charged surface: 353.557  Negative charged surface: 280.364  Volume: 341.125
  Hydrophobic surface: 503.204  Hydrophilic surface: 130.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.