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CHEMDIV-ZINC05109188

 MMsINC code: MMs00989986
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CCCC(=O)NCC(C)c2ccccc2)cc1
InChI:   InChI=1/C22H24N4O2S/c1-15(17-7-4-3-5-8-17)14-23-21(27)9-6-11-25-22(28)19-13-20-18(10-12-29-20)26(19)16(2)24-25/h3-5,7-8,10,12-13,15H,6,9,11,14H2,1-2H3,(H,23,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=83.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.422  SlogP: 4.0402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556217  Sterimol/B1: 2.33467  Sterimol/B2: 2.45903  Sterimol/B3: 5.68532
  Sterimol/B4: 6.64266  Sterimol/L: 22.0779 
 
 Surface and Volume Properties
  Accessible surface: 708.214  Positive charged surface: 409.873  Negative charged surface: 298.34  Volume: 391.5
  Hydrophobic surface: 589.211  Hydrophilic surface: 119.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.