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CHEMDIV-ZINC05108431

 MMsINC code: MMs00989665
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(CC)C(=O)NCCCc2ccccc2)cc1
InChI:   InChI=1/C22H24N4O2S/c1-3-17(21(27)23-12-7-10-16-8-5-4-6-9-16)26-22(28)19-14-20-18(11-13-29-20)25(19)15(2)24-26/h4-6,8-9,11,13-14,17H,3,7,10,12H2,1-2H3,(H,23,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=95.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.86729  SlogP: 3.86767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634029  Sterimol/B1: 2.19864  Sterimol/B2: 2.63706  Sterimol/B3: 5.75669
  Sterimol/B4: 7.02186  Sterimol/L: 21.8885 
 
 Surface and Volume Properties
  Accessible surface: 698.117  Positive charged surface: 396.762  Negative charged surface: 301.355  Volume: 391.25
  Hydrophobic surface: 599.808  Hydrophilic surface: 98.309
 
 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.