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ENAMINE-ZINC03204964

 MMsINC code: MMs01305548
Type: Neutral
Formula: C23H19ClN4O3S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H19ClN4O3S/c1-15-19(18-9-2-4-11-21(18)26-15)14-25-27-23(29)16-7-6-8-17(13-16)32(30,31)28-22-12-5-3-10-20(22)24/h2-14,26,28H,1H3,(H,27,29)/b25-14+

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Potential Energy
Epot(MMFF94)=111.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.949 g/mol  logS: -6.53757  SlogP: 4.69442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571448  Sterimol/B1: 2.9385  Sterimol/B2: 3.32858  Sterimol/B3: 6.12768
  Sterimol/B4: 7.9554  Sterimol/L: 19.5488 
 
 Surface and Volume Properties
  Accessible surface: 714.267  Positive charged surface: 352.178  Negative charged surface: 357.327  Volume: 407.25
  Hydrophobic surface: 545.641  Hydrophilic surface: 168.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.