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IFLAB-ZINC04087077

 MMsINC code: MMs02014865
Type: Neutral
Formula: C17H17Cl2N3O2S
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc2c(CCN(C2)CC)c1C(=O)N
InChI:   InChI=1/C17H17Cl2N3O2S/c1-2-22-6-5-10-13(8-22)25-17(14(10)15(20)23)21-16(24)11-7-9(18)3-4-12(11)19/h3-4,7H,2,5-6,8H2,1H3,(H2,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=83.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.314 g/mol  logS: -5.57603  SlogP: 4.05047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238943  Sterimol/B1: 2.62623  Sterimol/B2: 3.52202  Sterimol/B3: 3.69308
  Sterimol/B4: 7.62731  Sterimol/L: 17.7645 
 
 Surface and Volume Properties
  Accessible surface: 617.133  Positive charged surface: 327.904  Negative charged surface: 289.229  Volume: 336.75
  Hydrophobic surface: 471.631  Hydrophilic surface: 145.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02014866
IFLAB-ZINC04087077