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IFLAB-ZINC04063053

 MMsINC code: MMs02011494
Type: Neutral
Formula: C19H11ClN4O3S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)-c1sc2ncccc2n1
InChI:   InChI=1/C19H11ClN4O3S/c20-14-7-6-11(10-16(14)24(26)27)17(25)22-13-4-1-3-12(9-13)18-23-15-5-2-8-21-19(15)28-18/h1-10H,(H,22,25)

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Potential Energy
Epot(MMFF94)=121.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.841 g/mol  logS: -7.75652  SlogP: 5.1722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139088  Sterimol/B1: 2.51383  Sterimol/B2: 2.63912  Sterimol/B3: 3.39388
  Sterimol/B4: 9.22666  Sterimol/L: 19.5828 
 
 Surface and Volume Properties
  Accessible surface: 626.718  Positive charged surface: 275.982  Negative charged surface: 350.736  Volume: 339.625
  Hydrophobic surface: 468.272  Hydrophilic surface: 158.446
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.