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ENAMINE-ZINC06626297

 MMsINC code: MMs01687497
Type: Neutral
Formula: C21H15N3O4S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C21H15N3O4S/c25-19-8-7-14(24(27)28)10-13(19)12-22-21(26)16-11-18(20-6-3-9-29-20)23-17-5-2-1-4-15(16)17/h1-11,25H,12H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=101.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.434 g/mol  logS: -6.33346  SlogP: 4.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707961  Sterimol/B1: 2.56022  Sterimol/B2: 4.42817  Sterimol/B3: 4.65655
  Sterimol/B4: 11.1042  Sterimol/L: 16.6828 
 
 Surface and Volume Properties
  Accessible surface: 645.277  Positive charged surface: 287.812  Negative charged surface: 351.929  Volume: 355.375
  Hydrophobic surface: 473.622  Hydrophilic surface: 171.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.