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OTAVA-ZINC05550301

 MMsINC code: MMs02600092
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(CCCC)C)C2=O)-c1ccc(cc1C)C
InChI:   InChI=1/C21H25N3O2S/c1-5-6-9-23(4)18(25)11-24-13-22-20-19(21(24)26)17(12-27-20)16-8-7-14(2)10-15(16)3/h7-8,10,12-13H,5-6,9,11H2,1-4H3

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Potential Energy
Epot(MMFF94)=65.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -6.43175  SlogP: 4.40604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106546  Sterimol/B1: 2.82143  Sterimol/B2: 4.93054  Sterimol/B3: 6.08696
  Sterimol/B4: 6.86796  Sterimol/L: 17.6629 
 
 Surface and Volume Properties
  Accessible surface: 661.34  Positive charged surface: 438.478  Negative charged surface: 222.862  Volume: 376.5
  Hydrophobic surface: 566.094  Hydrophilic surface: 95.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.