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ENAMINE-ZINC03344740

 MMsINC code: MMs01385448
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2cc(ccc2nc1)C(=O)NCC(N1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O2S/c1-26-17-7-4-15(5-8-17)19(24-10-2-3-11-24)13-22-21(25)16-6-9-18-20(12-16)27-14-23-18/h4-9,12,14,19H,2-3,10-11,13H2,1H3,(H,22,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=88.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -4.48467  SlogP: 3.9673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822397  Sterimol/B1: 2.56697  Sterimol/B2: 2.87572  Sterimol/B3: 4.40213
  Sterimol/B4: 11.0616  Sterimol/L: 17.7596 
 
 Surface and Volume Properties
  Accessible surface: 651.03  Positive charged surface: 443.463  Negative charged surface: 207.566  Volume: 366.375
  Hydrophobic surface: 547.641  Hydrophilic surface: 103.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01385449
ENAMINE-ZINC03344740