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CHEMBLOCK-ZINC00209726

 MMsINC code: MMs00502544
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S(=O)(=O)(n1c2c(nc1C)cc([N+](=O)[O-])cc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C16H15N3O4S/c1-10-4-6-14(8-11(10)2)24(22,23)18-12(3)17-15-9-13(19(20)21)5-7-16(15)18/h4-9H,1-3H3

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Potential Energy
Epot(MMFF94)=92.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -5.4759  SlogP: 3.10676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109821  Sterimol/B1: 2.5073  Sterimol/B2: 2.95019  Sterimol/B3: 5.46721
  Sterimol/B4: 7.73618  Sterimol/L: 14.9567 
 
 Surface and Volume Properties
  Accessible surface: 541.386  Positive charged surface: 241.817  Negative charged surface: 299.569  Volume: 296.875
  Hydrophobic surface: 385.493  Hydrophilic surface: 155.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.