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PUBCHEM-ZINC04086063

 MMsINC code: MMs03089073
Type: Neutral
Formula: C11H6ClN5O2S
SMILES:   Clc1nc(Sc2[nH]c3c(n2)cc([N+](=O)[O-])cc3)ccn1
InChI:   InChI=1/C11H6ClN5O2S/c12-10-13-4-3-9(16-10)20-11-14-7-2-1-6(17(18)19)5-8(7)15-11/h1-5H,(H,14,15)

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Potential Energy
Epot(MMFF94)=44.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.721 g/mol  logS: -6.59196  SlogP: 3.0657  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.51682e-07  Sterimol/B1: 2.18368  Sterimol/B2: 2.18632  Sterimol/B3: 4.01735
  Sterimol/B4: 5.79285  Sterimol/L: 15.0123 
 
 Surface and Volume Properties
  Accessible surface: 475.119  Positive charged surface: 195.993  Negative charged surface: 279.126  Volume: 239.75
  Hydrophobic surface: 306.844  Hydrophilic surface: 168.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.