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CHEMDIV-ZINC04598414

 MMsINC code: MMs00938991
Type: Neutral
Formula: C17H20ClN3O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)NC1CCCC1
InChI:   InChI=1/C17H20ClN3O3S2/c18-12-6-5-10(16(22)19-11-3-1-2-4-11)7-13(12)20-17-21-14-8-26(23,24)9-15(14)25-17/h5-7,11,14-15H,1-4,8-9H2,(H,19,22)(H,20,21)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.95 g/mol  logS: -4.97477  SlogP: 2.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455574  Sterimol/B1: 3.0158  Sterimol/B2: 3.84741  Sterimol/B3: 4.38522
  Sterimol/B4: 7.41021  Sterimol/L: 17.5442 
 
 Surface and Volume Properties
  Accessible surface: 638.337  Positive charged surface: 346.642  Negative charged surface: 291.695  Volume: 347.75
  Hydrophobic surface: 470.043  Hydrophilic surface: 168.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.