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CHEMDIV-ZINC06746981

 MMsINC code: MMs01009658
Type: Neutral
Formula: C17H18N4O2S
SMILES:   s1cccc1CNC(=O)NC1=CN(c2nc(ccc2C1=O)C)CC
InChI:   InChI=1/C17H18N4O2S/c1-3-21-10-14(15(22)13-7-6-11(2)19-16(13)21)20-17(23)18-9-12-5-4-8-24-12/h4-8,10H,3,9H2,1-2H3,(H2,18,20,23)

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Potential Energy
Epot(MMFF94)=57.7031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -3.38624  SlogP: 3.08132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293154  Sterimol/B1: 2.38828  Sterimol/B2: 2.54282  Sterimol/B3: 3.84294
  Sterimol/B4: 7.87738  Sterimol/L: 18.933 
 
 Surface and Volume Properties
  Accessible surface: 603.878  Positive charged surface: 365.601  Negative charged surface: 238.277  Volume: 318.125
  Hydrophobic surface: 464.831  Hydrophilic surface: 139.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.