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OTAVA-ZINC05550581

 MMsINC code: MMs02600259
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(C(C(=O)Nc1ccc(OCC)cc1)C)C2=O
InChI:   InChI=1/C21H23N3O3S/c1-3-27-15-10-8-14(9-11-15)23-19(25)13(2)24-12-22-20-18(21(24)26)16-6-4-5-7-17(16)28-20/h8-13H,3-7H2,1-2H3,(H,23,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=80.1514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.73679  SlogP: 4.16834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043162  Sterimol/B1: 2.28546  Sterimol/B2: 4.04087  Sterimol/B3: 4.67355
  Sterimol/B4: 7.02215  Sterimol/L: 21.299 
 
 Surface and Volume Properties
  Accessible surface: 671.995  Positive charged surface: 436.701  Negative charged surface: 235.294  Volume: 371.125
  Hydrophobic surface: 537.182  Hydrophilic surface: 134.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.