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IBS-ZINC02314083

 MMsINC code: MMs01830163
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S1\C(=C\c2ccccc2OCCCC)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C21H26N4O2S/c1-2-3-15-27-18-8-5-4-7-17(18)16-19-20(26)23-21(28-19)25-13-11-24(12-14-25)10-6-9-22/h4-5,7-8,16H,2-3,6,10-15H2,1H3/b19-16+

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Potential Energy
Epot(MMFF94)=97.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -4.48004  SlogP: 3.36708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024705  Sterimol/B1: 1.99031  Sterimol/B2: 3.50091  Sterimol/B3: 3.69404
  Sterimol/B4: 9.70201  Sterimol/L: 23.0176 
 
 Surface and Volume Properties
  Accessible surface: 718.33  Positive charged surface: 501.126  Negative charged surface: 217.204  Volume: 387.625
  Hydrophobic surface: 509.46  Hydrophilic surface: 208.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs01830164
IBS-ZINC02314083