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NCID-ZINC01625655

 MMsINC code: MMs02272317
Type: Neutral
Formula: C10H11N3O6S
SMILES:   S(CC(N)C(OC)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H11N3O6S/c1-19-10(14)7(11)5-20-9-3-2-6(12(15)16)4-8(9)13(17)18/h2-4,7H,5,11H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=105.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.279 g/mol  logS: -4.08627  SlogP: 1.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412811  Sterimol/B1: 2.40797  Sterimol/B2: 3.252  Sterimol/B3: 3.95557
  Sterimol/B4: 6.65185  Sterimol/L: 15.4839 
 
 Surface and Volume Properties
  Accessible surface: 492.467  Positive charged surface: 246.295  Negative charged surface: 246.172  Volume: 237.25
  Hydrophobic surface: 228.852  Hydrophilic surface: 263.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.