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OTAVA-ZINC01281826

 MMsINC code: MMs02559998
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1cc(c2c1N=CN(C(C(OCC)=O)C)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C21H22N2O3S/c1-3-26-21(25)13(2)23-12-22-19-18(20(23)24)17(11-27-19)16-9-8-14-6-4-5-7-15(14)10-16/h8-13H,3-7H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -7.31196  SlogP: 4.36104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086988  Sterimol/B1: 2.33227  Sterimol/B2: 2.91715  Sterimol/B3: 5.08774
  Sterimol/B4: 9.69231  Sterimol/L: 17.2027 
 
 Surface and Volume Properties
  Accessible surface: 646.709  Positive charged surface: 409.929  Negative charged surface: 236.78  Volume: 361.25
  Hydrophobic surface: 530.392  Hydrophilic surface: 116.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.