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IBS-ZINC02069187

 MMsINC code: MMs01781505
Type: Neutral
Formula: C18H15N5O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C18H15N5O5S/c1-12-10-11-19-18(20-12)22-29(27,28)14-8-6-13(7-9-14)21-17(24)15-4-2-3-5-16(15)23(25)26/h2-11H,1H3,(H,21,24)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=58.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.414 g/mol  logS: -5.62493  SlogP: 2.74632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721257  Sterimol/B1: 2.4725  Sterimol/B2: 3.22948  Sterimol/B3: 5.08739
  Sterimol/B4: 8.36598  Sterimol/L: 18.0399 
 
 Surface and Volume Properties
  Accessible surface: 635.788  Positive charged surface: 328.036  Negative charged surface: 307.753  Volume: 345.25
  Hydrophobic surface: 430.544  Hydrophilic surface: 205.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.