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IFLAB-ZINC04063049

 MMsINC code: MMs02011491
Type: Neutral
Formula: C19H11ClN4O3S
SMILES:   Clc1cc(C(=O)Nc2cc(ccc2)-c2sc3ncccc3n2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C19H11ClN4O3S/c20-12-6-7-16(24(26)27)14(10-12)17(25)22-13-4-1-3-11(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)=120.726 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: 0.0614924  Sterimol/B1: 2.53343  Sterimol/B2: 4.81675  Sterimol/B3: 5.3737
  Sterimol/B4: 8.40285  Sterimol/L: 18.5823 
 
 Surface and Volume Properties
  Accessible surface: 629.773  Positive charged surface: 280.964  Negative charged surface: 348.809  Volume: 339.375
  Hydrophobic surface: 483.936  Hydrophilic surface: 145.837
 
 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.