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CHEMDIV-ZINC04909903

 MMsINC code: MMs00964141
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1c2c(cc1C(=O)NCc1cccnc1)c(O)nc1c2cc(cc1)C
InChI:   InChI=1/C19H15N3O2S/c1-11-4-5-15-13(7-11)17-14(18(23)22-15)8-16(25-17)19(24)21-10-12-3-2-6-20-9-12/h2-9H,10H2,1H3,(H,21,24)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -4.70589  SlogP: 4.05492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290876  Sterimol/B1: 1.969  Sterimol/B2: 3.51613  Sterimol/B3: 3.72253
  Sterimol/B4: 9.36736  Sterimol/L: 16.6531 
 
 Surface and Volume Properties
  Accessible surface: 603.311  Positive charged surface: 352.62  Negative charged surface: 240.344  Volume: 319.25
  Hydrophobic surface: 454.301  Hydrophilic surface: 149.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.