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ANALYTICONDISCOVERY-ZINC08296777

 MMsINC code: MMs00039553
Type: Neutral
Formula: C17H14ClN3O3S
SMILES:   Clc1cc2NC(=O)C3N(CCC3NC(=O)c3sccc3)C(=O)c2cc1
InChI:   InChI=1/C17H14ClN3O3S/c18-9-3-4-10-12(8-9)20-16(23)14-11(5-6-21(14)17(10)24)19-15(22)13-2-1-7-25-13/h1-4,7-8,11,14H,5-6H2,(H,19,22)(H,20,23)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.836 g/mol  logS: -4.60799  SlogP: 2.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127198  Sterimol/B1: 3.29595  Sterimol/B2: 3.69886  Sterimol/B3: 4.59776
  Sterimol/B4: 6.30201  Sterimol/L: 16.9914 
 
 Surface and Volume Properties
  Accessible surface: 575.192  Positive charged surface: 266.931  Negative charged surface: 308.262  Volume: 314.125
  Hydrophobic surface: 447.972  Hydrophilic surface: 127.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.