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PUBCHEM-ZINC03606718

 MMsINC code: MMs03020351
Type: Neutral
Formula: C19H19ClN4O4S
SMILES:   Clc1cc2c([nH]c(C(=O)NCC(=O)NN)c2S(=O)(=O)c2cc(cc(c2)C)C)cc1
InChI:   InChI=1/C19H19ClN4O4S/c1-10-5-11(2)7-13(6-10)29(27,28)18-14-8-12(20)3-4-15(14)23-17(18)19(26)22-9-16(25)24-21/h3-8,23H,9,21H2,1-2H3,(H,22,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=109.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.904 g/mol  logS: -5.879  SlogP: 1.99064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943967  Sterimol/B1: 2.25667  Sterimol/B2: 3.52086  Sterimol/B3: 4.86625
  Sterimol/B4: 11.1845  Sterimol/L: 16.8385 
 
 Surface and Volume Properties
  Accessible surface: 662.989  Positive charged surface: 335.768  Negative charged surface: 322.857  Volume: 368.75
  Hydrophobic surface: 428.294  Hydrophilic surface: 234.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.