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CHEMDIV-ZINC06752414

 MMsINC code: MMs01015624
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1cccc1CNC(=O)C(n1c2c(c3c1cccc3)cnnc2O)CC
InChI:   InChI=1/C19H18N4O2S/c1-2-15(18(24)20-10-12-6-5-9-26-12)23-16-8-4-3-7-13(16)14-11-21-22-19(25)17(14)23/h3-9,11,15H,2,10H2,1H3,(H,20,24)(H,22,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.3861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.37558  SlogP: 3.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118597  Sterimol/B1: 2.50706  Sterimol/B2: 4.28078  Sterimol/B3: 6.57409
  Sterimol/B4: 6.61206  Sterimol/L: 16.6824 
 
 Surface and Volume Properties
  Accessible surface: 592.302  Positive charged surface: 312.974  Negative charged surface: 269.02  Volume: 336.625
  Hydrophobic surface: 460.763  Hydrophilic surface: 131.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.