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APOLLO-ZINC04277575

 MMsINC code: MMs00057759
Type: Neutral
Formula: C12H11ClN4O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H11ClN4O4S/c13-11-4-3-10(9-12(11)17(18)19)22(20,21)16(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8H2

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Potential Energy
Epot(MMFF94)=46.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.763 g/mol  logS: -3.34154  SlogP: 2.06627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148708  Sterimol/B1: 3.45633  Sterimol/B2: 4.26308  Sterimol/B3: 5.16866
  Sterimol/B4: 6.79564  Sterimol/L: 13.3962 
 
 Surface and Volume Properties
  Accessible surface: 520.354  Positive charged surface: 216.543  Negative charged surface: 303.812  Volume: 276.875
  Hydrophobic surface: 235.541  Hydrophilic surface: 284.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.