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CHEMDIV-ZINC04307127

 MMsINC code: MMs00933347
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)=92.7707 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: 0.0519824  Sterimol/B1: 2.20314  Sterimol/B2: 3.04559  Sterimol/B3: 3.99795
  Sterimol/B4: 10.8506  Sterimol/L: 15.5334 
 
 Surface and Volume Properties
  Accessible surface: 653.737  Positive charged surface: 380.914  Negative charged surface: 272.822  Volume: 355.75
  Hydrophobic surface: 469.959  Hydrophilic surface: 183.778
 
 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.