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CHEMDIV-ZINC02959002

 MMsINC code: MMs00898407
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCC(C)C)CS(=O)(=O)C2
InChI:   InChI=1/C17H23N3O3S2/c1-11(2)7-8-18-16(21)12-3-5-13(6-4-12)19-17-20-14-9-25(22,23)10-15(14)24-17/h3-6,11,14-15H,7-10H2,1-2H3,(H,18,21)(H,19,20)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=72.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.84398  SlogP: 2.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307124  Sterimol/B1: 2.44776  Sterimol/B2: 3.07985  Sterimol/B3: 4.9232
  Sterimol/B4: 5.0109  Sterimol/L: 21.4728 
 
 Surface and Volume Properties
  Accessible surface: 646.043  Positive charged surface: 386.932  Negative charged surface: 259.112  Volume: 340.875
  Hydrophobic surface: 413.976  Hydrophilic surface: 232.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.