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NCID-ZINC03874904

 MMsINC code: MMs02381700
Type: Ionized
Formula: C17H16N5O6S-
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C17H16N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-24H,5-6H2/q-1/t11-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=86.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.41 g/mol  logS: -4.89285  SlogP: 1.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479294  Sterimol/B1: 3.8849  Sterimol/B2: 3.91736  Sterimol/B3: 5.17241
  Sterimol/B4: 6.20582  Sterimol/L: 20.3001 
 
 Surface and Volume Properties
  Accessible surface: 644.85  Positive charged surface: 363.772  Negative charged surface: 281.078  Volume: 344.625
  Hydrophobic surface: 335.625  Hydrophilic surface: 309.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02381699
NCID-ZINC03874904