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PUBCHEM-ZINC02921106

 MMsINC code: MMs02959841
Type: Neutral
Formula: C20H20N4O9S
SMILES:   s1c2c(CCN(C2)C(OCC)=O)c(C(OCC)=O)c1NC(=O)c1cc([N+](=O)[O-])c
c([N+](=O)[O-])c1
InChI:   InChI=1/C20H20N4O9S/c1-3-32-19(26)16-14-5-6-22(20(27)33-4-2)10-15(14)34-18(16)21-17(25)11-7-12(23(28)29)9-13(8-11)24(30)31/h7-9H,3-6,10H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=101.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.465 g/mol  logS: -6.39024  SlogP: 3.77447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346635  Sterimol/B1: 2.3714  Sterimol/B2: 3.00474  Sterimol/B3: 4.26837
  Sterimol/B4: 12.2244  Sterimol/L: 19.4948 
 
 Surface and Volume Properties
  Accessible surface: 754.314  Positive charged surface: 397.204  Negative charged surface: 357.11  Volume: 406.25
  Hydrophobic surface: 442.477  Hydrophilic surface: 311.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.