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OTAVA-ZINC01291286

 MMsINC code: MMs02560448
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCC(C)C)C2=O)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H25N3O2S/c1-13(2)9-22-18(25)10-24-12-23-20-19(21(24)26)17(11-27-20)16-7-5-15(6-8-16)14(3)4/h5-8,11-14H,9-10H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=59.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -6.78081  SlogP: 4.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699767  Sterimol/B1: 2.67194  Sterimol/B2: 4.08998  Sterimol/B3: 4.774
  Sterimol/B4: 9.31376  Sterimol/L: 17.1245 
 
 Surface and Volume Properties
  Accessible surface: 679.229  Positive charged surface: 432.828  Negative charged surface: 246.401  Volume: 375.75
  Hydrophobic surface: 505.664  Hydrophilic surface: 173.565
 
 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.