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IFLAB-ZINC04120660

 MMsINC code: MMs02018205
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1C(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C19H19N3O5S/c1-26-16-9-14(10-17(11-16)27-2)18(23)21-7-6-20-19(21)28-12-13-4-3-5-15(8-13)22(24)25/h3-5,8-11H,6-7,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=146.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -5.76267  SlogP: 3.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413837  Sterimol/B1: 2.52958  Sterimol/B2: 3.97407  Sterimol/B3: 4.99234
  Sterimol/B4: 8.61645  Sterimol/L: 19.0212 
 
 Surface and Volume Properties
  Accessible surface: 661.515  Positive charged surface: 420.534  Negative charged surface: 240.981  Volume: 356.125
  Hydrophobic surface: 485.562  Hydrophilic surface: 175.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.