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CHEMSTAR-ZINC04087966

 MMsINC code: MMs01101175
Type: Neutral
Formula: C20H18ClN3O4S
SMILES:   Clc1c2c(sc1C(=O)Nc1cc(N3CCOCC3)c([N+](=O)[O-])cc1C)cccc2
InChI:   InChI=1/C20H18ClN3O4S/c1-12-10-16(24(26)27)15(23-6-8-28-9-7-23)11-14(12)22-20(25)19-18(21)13-4-2-3-5-17(13)29-19/h2-5,10-11H,6-9H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=179.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.9 g/mol  logS: -6.9121  SlogP: 4.86022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448311  Sterimol/B1: 2.23475  Sterimol/B2: 3.25644  Sterimol/B3: 4.02994
  Sterimol/B4: 9.22614  Sterimol/L: 17.4664 
 
 Surface and Volume Properties
  Accessible surface: 643.796  Positive charged surface: 348.319  Negative charged surface: 290.269  Volume: 368.375
  Hydrophobic surface: 534.376  Hydrophilic surface: 109.42
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.