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OTAVA-ZINC00943756

 MMsINC code: MMs02556981
Type: Neutral
Formula: C19H16N4O4S2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N=C1N1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C19H16N4O4S2/c24-17-16(12-15-2-1-11-28-15)29-19(20-17)22-9-7-21(8-10-22)18(25)13-3-5-14(6-4-13)23(26)27/h1-6,11-12H,7-10H2/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.493 g/mol  logS: -5.65966  SlogP: 3.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02899  Sterimol/B1: 3.04544  Sterimol/B2: 3.06641  Sterimol/B3: 3.32674
  Sterimol/B4: 8.07917  Sterimol/L: 18.6561 
 
 Surface and Volume Properties
  Accessible surface: 651.752  Positive charged surface: 323.783  Negative charged surface: 327.969  Volume: 361.25
  Hydrophobic surface: 437.683  Hydrophilic surface: 214.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.