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CHEMSTAR-ZINC04121927

 MMsINC code: MMs01106886
Type: Neutral
Formula: C22H19ClN4O4S
SMILES:   Clc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2)ccc1N1CCN(CC1)C(=O)c1scc
c1
InChI:   InChI=1/C22H19ClN4O4S/c23-18-14-16(24-21(28)15-3-1-4-17(13-15)27(30)31)6-7-19(18)25-8-10-26(11-9-25)22(29)20-5-2-12-32-20/h1-7,12-14H,8-11H2,(H,24,28)

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Potential Energy
Epot(MMFF94)=199.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.937 g/mol  logS: -6.59679  SlogP: 4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546241  Sterimol/B1: 2.45482  Sterimol/B2: 3.57004  Sterimol/B3: 5.86328
  Sterimol/B4: 6.83405  Sterimol/L: 21.8888 
 
 Surface and Volume Properties
  Accessible surface: 715.769  Positive charged surface: 336.525  Negative charged surface: 379.244  Volume: 401.625
  Hydrophobic surface: 551.752  Hydrophilic surface: 164.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.