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NCID-ZINC05706999

 MMsINC code: MMs02487833
Type: Ionized
Formula: C16H12N7O7S-
SMILES:   S(c1c2nonc2c([N+](=O)[O-])cc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[
O-]
InChI:   InChI=1/C16H12N7O7S/c24-3-7-12(25)13(26)16(29-7)22-5-19-11-14(22)17-4-18-15(11)31-8-2-1-6(23(27)28)9-10(8)21-30-20-9/h1-2,4-5,7,12-13,16,24-25H,3H2/q-1/t7-,12+,13+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.38 g/mol  logS: -5.40346  SlogP: 0.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553037  Sterimol/B1: 2.49531  Sterimol/B2: 3.25074  Sterimol/B3: 5.37708
  Sterimol/B4: 5.42756  Sterimol/L: 19.4203 
 
 Surface and Volume Properties
  Accessible surface: 629.002  Positive charged surface: 337.198  Negative charged surface: 291.804  Volume: 346.375
  Hydrophobic surface: 245.623  Hydrophilic surface: 383.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Parent related molecule:


MMs02487832
NCID-ZINC05706999