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CHEMDIV-ZINC06748671

 MMsINC code: MMs01011032
Type: Neutral
Formula: C23H24N4OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)NCCN1CCCC1
InChI:   InChI=1/C23H24N4OS/c1-16-4-6-17(7-5-16)19-15-27-20-9-8-18(14-21(20)29-23(27)25-19)22(28)24-10-13-26-11-2-3-12-26/h4-9,14-15H,2-3,10-13H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=93.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -6.37826  SlogP: 4.13792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0088082  Sterimol/B1: 2.69377  Sterimol/B2: 3.17845  Sterimol/B3: 3.38628
  Sterimol/B4: 7.45221  Sterimol/L: 23.8983 
 
 Surface and Volume Properties
  Accessible surface: 716.587  Positive charged surface: 439.196  Negative charged surface: 277.391  Volume: 393.75
  Hydrophobic surface: 626.084  Hydrophilic surface: 90.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01011033
CHEMDIV-ZINC06748671