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CHEMBLOCK-ZINC04626249

 MMsINC code: MMs00566214
Type: Neutral
Formula: C15H14ClN3O4S
SMILES:   Clc1cc(NC(=O)CSC=2NC(=O)C(C)=C(N=2)C)ccc1C(O)=O
InChI:   InChI=1/C15H14ClN3O4S/c1-7-8(2)17-15(19-13(7)21)24-6-12(20)18-9-3-4-10(14(22)23)11(16)5-9/h3-5H,6H2,1-2H3,(H,18,20)(H,22,23)(H,17,19,21)

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Potential Energy
Epot(MMFF94)=46.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.813 g/mol  logS: -4.73767  SlogP: 2.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126706  Sterimol/B1: 2.73519  Sterimol/B2: 3.14157  Sterimol/B3: 3.88832
  Sterimol/B4: 4.77545  Sterimol/L: 19.6233 
 
 Surface and Volume Properties
  Accessible surface: 592.662  Positive charged surface: 323.507  Negative charged surface: 269.155  Volume: 305.875
  Hydrophobic surface: 342.18  Hydrophilic surface: 250.482
 
 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


MMs00566215
CHEMBLOCK-ZINC04626249