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APOLLO-ZINC04277576

 MMsINC code: MMs00057760
Type: Neutral
Formula: C18H12ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2cc3c4c(c2)cccc4NC3=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C18H12ClN3O5S/c1-21(28(26,27)12-5-6-14(19)16(9-12)22(24)25)11-7-10-3-2-4-15-17(10)13(8-11)18(23)20-15/h2-9H,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=108.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.829 g/mol  logS: -6.84919  SlogP: 3.7922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155704  Sterimol/B1: 2.03302  Sterimol/B2: 2.53409  Sterimol/B3: 5.91537
  Sterimol/B4: 7.61472  Sterimol/L: 15.3731 
 
 Surface and Volume Properties
  Accessible surface: 588.124  Positive charged surface: 267.866  Negative charged surface: 311.884  Volume: 329.625
  Hydrophobic surface: 382.97  Hydrophilic surface: 205.154
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.