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IBS-ZINC02324816

 MMsINC code: MMs01832624
Type: Neutral
Formula: C22H17ClN6O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)Nc2cc3[nH]ncc3cc2)n1Cc1occc1
InChI:   InChI=1/C22H17ClN6O2S/c23-16-4-1-3-14(9-16)21-27-28-22(29(21)12-18-5-2-8-31-18)32-13-20(30)25-17-7-6-15-11-24-26-19(15)10-17/h1-11H,12-13H2,(H,24,26)(H,25,30)

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Potential Energy
Epot(MMFF94)=109.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.937 g/mol  logS: -8.7191  SlogP: 5.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150455  Sterimol/B1: 3.1926  Sterimol/B2: 3.40736  Sterimol/B3: 5.82085
  Sterimol/B4: 6.36322  Sterimol/L: 21.8261 
 
 Surface and Volume Properties
  Accessible surface: 717.957  Positive charged surface: 366.973  Negative charged surface: 345.447  Volume: 400.875
  Hydrophobic surface: 545.238  Hydrophilic surface: 172.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.