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CHEMDIV-ZINC06749480

 MMsINC code: MMs01012189
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC(C)c2ccccc2)cc1C
InChI:   InChI=1/C19H18N4O2S/c1-12-8-15-17(26-12)9-16-19(25)23(20-11-22(15)16)10-18(24)21-13(2)14-6-4-3-5-7-14/h3-9,11,13H,10H2,1-2H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.60459  SlogP: 3.23132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491514  Sterimol/B1: 3.14652  Sterimol/B2: 3.68264  Sterimol/B3: 4.61053
  Sterimol/B4: 5.06536  Sterimol/L: 20.6359 
 
 Surface and Volume Properties
  Accessible surface: 630.919  Positive charged surface: 349.173  Negative charged surface: 281.746  Volume: 339.625
  Hydrophobic surface: 494.286  Hydrophilic surface: 136.633
 
 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.