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CHEMBLOCK-ZINC04632166

 MMsINC code: MMs00567258
Type: Neutral
Formula: C22H18N4OS
SMILES:   s1cccc1C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccccc1)cccc3
InChI:   InChI=1/C22H18N4OS/c1-14-19(21(27)24-15-8-3-2-4-9-15)20(18-12-7-13-28-18)26-17-11-6-5-10-16(17)25-22(26)23-14/h2-13,20H,1H3,(H,23,25)(H,24,27)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=73.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.479 g/mol  logS: -6.40495  SlogP: 5.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14635  Sterimol/B1: 2.11925  Sterimol/B2: 3.22771  Sterimol/B3: 5.81151
  Sterimol/B4: 8.77956  Sterimol/L: 17.0455 
 
 Surface and Volume Properties
  Accessible surface: 623.929  Positive charged surface: 331.189  Negative charged surface: 292.74  Volume: 361
  Hydrophobic surface: 539.628  Hydrophilic surface: 84.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.