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CHEMDIV-ZINC06939648

 MMsINC code: MMs01065740
Type: Neutral
Formula: C20H18N4OS
SMILES:   s1cccc1CCNC(=O)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C20H18N4OS/c25-19(21-11-10-17-9-6-14-26-17)18-15-22-24(16-7-2-1-3-8-16)20(18)23-12-4-5-13-23/h1-9,12-15H,10-11H2,(H,21,25)

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Potential Energy
Epot(MMFF94)=88.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -3.79331  SlogP: 3.69697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299247  Sterimol/B1: 3.12926  Sterimol/B2: 3.83613  Sterimol/B3: 4.09317
  Sterimol/B4: 6.41959  Sterimol/L: 19.6013 
 
 Surface and Volume Properties
  Accessible surface: 621.908  Positive charged surface: 342.63  Negative charged surface: 279.278  Volume: 346.5
  Hydrophobic surface: 555.308  Hydrophilic surface: 66.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.