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PUBCHEM-ZINC02886297

 MMsINC code: MMs02954121
Type: Neutral
Formula: C19H17ClN4O3S2
SMILES:   Clc1cnc(SC)nc1C(=O)Nc1sc2c(CCC2)c1C(=O)NCc1occc1
InChI:   InChI=1/C19H17ClN4O3S2/c1-28-19-22-9-12(20)15(23-19)17(26)24-18-14(11-5-2-6-13(11)29-18)16(25)21-8-10-4-3-7-27-10/h3-4,7,9H,2,5-6,8H2,1H3,(H,21,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=89.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.955 g/mol  logS: -6.97228  SlogP: 4.44374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698628  Sterimol/B1: 3.20944  Sterimol/B2: 4.61566  Sterimol/B3: 7.0705
  Sterimol/B4: 7.09361  Sterimol/L: 16.7948 
 
 Surface and Volume Properties
  Accessible surface: 712.021  Positive charged surface: 391.719  Negative charged surface: 320.302  Volume: 379.25
  Hydrophobic surface: 560.13  Hydrophilic surface: 151.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.