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OTAVA-ZINC01784410

 MMsINC code: MMs02562739
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c2N=CN(CC(=O)N\N=C\c3occc3)C(=O)c2cc1CC
InChI:   InChI=1/C15H14N4O3S/c1-2-11-6-12-14(23-11)16-9-19(15(12)21)8-13(20)18-17-7-10-4-3-5-22-10/h3-7,9H,2,8H2,1H3,(H,18,20)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -4.39319  SlogP: 2.16937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357562  Sterimol/B1: 2.47888  Sterimol/B2: 3.49466  Sterimol/B3: 3.79142
  Sterimol/B4: 7.05477  Sterimol/L: 19.0141 
 
 Surface and Volume Properties
  Accessible surface: 586.796  Positive charged surface: 339.189  Negative charged surface: 247.607  Volume: 294.25
  Hydrophobic surface: 396.221  Hydrophilic surface: 190.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.