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CHEMSTAR-ZINC04109394

 MMsINC code: MMs01103801
Type: Neutral
Formula: C23H23ClN4O3S
SMILES:   Clc1cc(NC(=O)c2c3CCCc3sc2NC(=O)CNCc2ncccc2)c(OC)cc1
InChI:   InChI=1/C23H23ClN4O3S/c1-31-18-9-8-14(24)11-17(18)27-22(30)21-16-6-4-7-19(16)32-23(21)28-20(29)13-25-12-15-5-2-3-10-26-15/h2-3,5,8-11,25H,4,6-7,12-13H2,1H3,(H,27,30)(H,28,29)

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Potential Energy
Epot(MMFF94)=155.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.981 g/mol  logS: -5.30985  SlogP: 4.54074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074714  Sterimol/B1: 2.38451  Sterimol/B2: 4.20626  Sterimol/B3: 7.90873
  Sterimol/B4: 9.52566  Sterimol/L: 19.6724 
 
 Surface and Volume Properties
  Accessible surface: 776.808  Positive charged surface: 504.501  Negative charged surface: 272.307  Volume: 424.875
  Hydrophobic surface: 672.83  Hydrophilic surface: 103.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.