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CHEMDIV-ZINC06749493

 MMsINC code: MMs01012202
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC2CCCCC2C)cc1C
InChI:   InChI=1/C18H22N4O2S/c1-11-5-3-4-6-13(11)20-17(23)9-22-18(24)15-8-16-14(7-12(2)25-16)21(15)10-19-22/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,20,23)/t11-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=71.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.18239  SlogP: 2.95332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401926  Sterimol/B1: 2.87635  Sterimol/B2: 3.75191  Sterimol/B3: 4.30277
  Sterimol/B4: 5.51147  Sterimol/L: 18.796 
 
 Surface and Volume Properties
  Accessible surface: 613.806  Positive charged surface: 384.973  Negative charged surface: 228.833  Volume: 335.875
  Hydrophobic surface: 485.514  Hydrophilic surface: 128.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.