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NCID-ZINC04776049

 MMsINC code: MMs02404577
Type: Neutral
Formula: C19H18N4O8S
SMILES:   S(CC(NC(=O)CNC(=O)c1ccccc1)C(OC)=O)c1ccc([N+](=O)[O-])cc1[N+
](=O)[O-]
InChI:   InChI=1/C19H18N4O8S/c1-31-19(26)14(21-17(24)10-20-18(25)12-5-3-2-4-6-12)11-32-16-8-7-13(22(27)28)9-15(16)23(29)30/h2-9,14H,10-11H2,1H3,(H,20,25)(H,21,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=139.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.439 g/mol  logS: -6.50795  SlogP: 1.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342684  Sterimol/B1: 2.13913  Sterimol/B2: 3.6036  Sterimol/B3: 3.88927
  Sterimol/B4: 11.5411  Sterimol/L: 21.7443 
 
 Surface and Volume Properties
  Accessible surface: 743.142  Positive charged surface: 370.643  Negative charged surface: 372.499  Volume: 385.25
  Hydrophobic surface: 452.782  Hydrophilic surface: 290.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.