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IFLAB-ZINC04850632

 MMsINC code: MMs02064605
Type: Neutral
Formula: C20H22N2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1cc2c3N(CCCc3c1)C(=O)C2C
InChI:   InChI=1/C20H22N2O3S/c1-13-5-7-15(8-6-13)12-21-26(24,25)17-10-16-4-3-9-22-19(16)18(11-17)14(2)20(22)23/h5-8,10-11,14,21H,3-4,9,12H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=38.2593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.33206  SlogP: 3.13619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973969  Sterimol/B1: 2.99004  Sterimol/B2: 3.95613  Sterimol/B3: 5.93348
  Sterimol/B4: 6.46889  Sterimol/L: 17.3197 
 
 Surface and Volume Properties
  Accessible surface: 627.62  Positive charged surface: 384.272  Negative charged surface: 243.349  Volume: 343.75
  Hydrophobic surface: 485.622  Hydrophilic surface: 141.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.