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CHEMDIV-ZINC06751807

 MMsINC code: MMs01014896
Type: Neutral
Formula: C14H17ClN4O5S
SMILES:   Clc1cc(NC(=O)CN(S(=O)(=O)c2nc[nH]c2)C)c(OC)cc1OC
InChI:   InChI=1/C14H17ClN4O5S/c1-19(25(21,22)14-6-16-8-17-14)7-13(20)18-10-4-9(15)11(23-2)5-12(10)24-3/h4-6,8H,7H2,1-3H3,(H,16,17)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.832 g/mol  logS: -3.0454  SlogP: 1.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593251  Sterimol/B1: 1.969  Sterimol/B2: 5.01285  Sterimol/B3: 5.9207
  Sterimol/B4: 6.02499  Sterimol/L: 18.8346 
 
 Surface and Volume Properties
  Accessible surface: 618.797  Positive charged surface: 428.874  Negative charged surface: 189.924  Volume: 320.125
  Hydrophobic surface: 457.813  Hydrophilic surface: 160.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.