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CHEMBRIDGE-ZINC00956572

 MMsINC code: MMs00648642
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2N=CN(CC(=O)NC3CCCCC3)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c24-18(22-15-9-5-2-6-10-15)12-23-13-21-19-16(20(23)25)11-17(26-19)14-7-3-1-4-8-14/h1,3-4,7-8,11,13,15H,2,5-6,9-10,12H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=49.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.98564  SlogP: 3.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357311  Sterimol/B1: 3.0884  Sterimol/B2: 3.32946  Sterimol/B3: 3.73252
  Sterimol/B4: 6.79671  Sterimol/L: 19.7856 
 
 Surface and Volume Properties
  Accessible surface: 635.046  Positive charged surface: 388.375  Negative charged surface: 246.671  Volume: 345.5
  Hydrophobic surface: 525.816  Hydrophilic surface: 109.23
 
 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.