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PUBCHEM-ZINC06176112

 MMsINC code: MMs03582211
Type: Ionized
Formula: C15H12N3O2S-
SMILES:   s1cc(c2c1ncnc2NC(C(=O)[O-])C)-c1ccccc1
InChI:   InChI=1/C15H13N3O2S/c1-9(15(19)20)18-13-12-11(10-5-3-2-4-6-10)7-21-14(12)17-8-16-13/h2-9H,1H3,(H,19,20)(H,16,17,18)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -5.67027  SlogP: 1.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160645  Sterimol/B1: 2.47086  Sterimol/B2: 3.85328  Sterimol/B3: 4.6906
  Sterimol/B4: 8.38203  Sterimol/L: 11.5521 
 
 Surface and Volume Properties
  Accessible surface: 488.672  Positive charged surface: 270.433  Negative charged surface: 214.185  Volume: 270.125
  Hydrophobic surface: 336.371  Hydrophilic surface: 152.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03582210
PUBCHEM-ZINC06176112