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CHEMDIV-ZINC04307125

 MMsINC code: MMs00933346
Type: Neutral
Formula: C17H22ClN3O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N(CCCC)C
InChI:   InChI=1/C17H22ClN3O3S2/c1-3-4-7-21(2)16(22)11-5-6-12(18)13(8-11)19-17-20-14-9-26(23,24)10-15(14)25-17/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3,(H,19,20)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=98.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.966 g/mol  logS: -4.95706  SlogP: 2.8924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454418  Sterimol/B1: 2.21795  Sterimol/B2: 2.71784  Sterimol/B3: 3.88375
  Sterimol/B4: 11.1072  Sterimol/L: 15.7053 
 
 Surface and Volume Properties
  Accessible surface: 654.372  Positive charged surface: 376.842  Negative charged surface: 277.53  Volume: 358.5
  Hydrophobic surface: 463.925  Hydrophilic surface: 190.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.