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CHEMDIV-ZINC04598423

 MMsINC code: MMs00939000
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCCC1C)CS(=O)(=O)C2
InChI:   InChI=1/C19H25N3O3S2/c1-12-4-2-3-5-15(12)21-18(23)13-6-8-14(9-7-13)20-19-22-16-10-27(24,25)11-17(16)26-19/h6-9,12,15-17H,2-5,10-11H2,1H3,(H,20,22)(H,21,23)/t12-,15+,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=73.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.95747  SlogP: 2.6754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616113  Sterimol/B1: 1.969  Sterimol/B2: 3.94103  Sterimol/B3: 4.24386
  Sterimol/B4: 6.68306  Sterimol/L: 18.8163 
 
 Surface and Volume Properties
  Accessible surface: 647.886  Positive charged surface: 399.98  Negative charged surface: 247.906  Volume: 365.5
  Hydrophobic surface: 459.592  Hydrophilic surface: 188.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.