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OTAVA-ZINC05550308

 MMsINC code: MMs02600096
Type: Neutral
Formula: C19H20N4O4S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(CCCC)C)C2=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H20N4O4S/c1-3-4-8-21(2)16(24)10-22-12-20-18-17(19(22)25)15(11-28-18)13-6-5-7-14(9-13)23(26)27/h5-7,9,11-12H,3-4,8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -6.27414  SlogP: 3.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126279  Sterimol/B1: 2.62489  Sterimol/B2: 4.99826  Sterimol/B3: 6.36285
  Sterimol/B4: 6.50343  Sterimol/L: 17.2874 
 
 Surface and Volume Properties
  Accessible surface: 656.375  Positive charged surface: 373.216  Negative charged surface: 283.159  Volume: 360
  Hydrophobic surface: 472.791  Hydrophilic surface: 183.584
 
 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.