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ENAMINE-ZINC03261957

 MMsINC code: MMs01337272
Type: Neutral
Formula: C19H15N3O7S2
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCNC(=O)c2cc(cc([N+](=O)[O-])c2)C(OC
)=O)C1=O
InChI:   InChI=1/C19H15N3O7S2/c1-29-18(25)12-7-11(8-13(9-12)22(27)28)16(23)20-4-5-21-17(24)15(31-19(21)26)10-14-3-2-6-30-14/h2-3,6-10H,4-5H2,1H3,(H,20,23)/b15-10-

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Potential Energy
Epot(MMFF94)=88.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.475 g/mol  logS: -5.90377  SlogP: 2.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276572  Sterimol/B1: 2.25197  Sterimol/B2: 3.74901  Sterimol/B3: 4.65583
  Sterimol/B4: 7.98822  Sterimol/L: 23.1994 
 
 Surface and Volume Properties
  Accessible surface: 708.702  Positive charged surface: 341.754  Negative charged surface: 366.949  Volume: 377
  Hydrophobic surface: 436.349  Hydrophilic surface: 272.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.