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COMGENEX-ZINC00963491

 MMsINC code: MMs01128460
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cc(nc1CN(C(=O)NCc1ccccc1)C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C21H27N3O3S/c1-2-27-20(25)18-15-28-19(23-18)14-24(17-11-7-4-8-12-17)21(26)22-13-16-9-5-3-6-10-16/h3,5-6,9-10,15,17H,2,4,7-8,11-14H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=48.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.06859  SlogP: 4.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132642  Sterimol/B1: 3.30215  Sterimol/B2: 4.44395  Sterimol/B3: 4.97094
  Sterimol/B4: 8.45512  Sterimol/L: 15.2401 
 
 Surface and Volume Properties
  Accessible surface: 706.353  Positive charged surface: 466.092  Negative charged surface: 240.261  Volume: 388.125
  Hydrophobic surface: 595.252  Hydrophilic surface: 111.101
 
 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: no related molecules available.