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ASINEX-ZINC00836474

 MMsINC code: MMs00186835
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S1\C(=C\c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C19H17N3O4S/c23-18-17(27-19(20-18)21-9-2-1-3-10-21)12-15-7-8-16(26-15)13-5-4-6-14(11-13)22(24)25/h4-8,11-12H,1-3,9-10H2/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -6.77057  SlogP: 4.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164216  Sterimol/B1: 3.0437  Sterimol/B2: 3.36662  Sterimol/B3: 5.60731
  Sterimol/B4: 6.89603  Sterimol/L: 17.6193 
 
 Surface and Volume Properties
  Accessible surface: 616.409  Positive charged surface: 344.509  Negative charged surface: 271.9  Volume: 339.375
  Hydrophobic surface: 442.043  Hydrophilic surface: 174.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.