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OTAVA-ZINC05550253

 MMsINC code: MMs02600065
Type: Neutral
Formula: C19H18N4O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1)C2=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H18N4O4S/c24-16(21-7-2-1-3-8-21)10-22-12-20-18-17(19(22)25)15(11-28-18)13-5-4-6-14(9-13)23(26)27/h4-6,9,11-12H,1-3,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.443 g/mol  logS: -5.98409  SlogP: 3.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662819  Sterimol/B1: 2.74736  Sterimol/B2: 2.79984  Sterimol/B3: 4.71168
  Sterimol/B4: 8.43485  Sterimol/L: 17.7174 
 
 Surface and Volume Properties
  Accessible surface: 625.99  Positive charged surface: 347.788  Negative charged surface: 278.203  Volume: 346.375
  Hydrophobic surface: 463.115  Hydrophilic surface: 162.875
 
 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.