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ASINEX-ZINC04553174

 MMsINC code: MMs00351864
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   S1\C(=N/c2sc3c(n2)cccc3)\N(C)C(=O)C1CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H18N4O2S2/c1-12-7-9-13(10-8-12)21-17(25)11-16-18(26)24(2)20(28-16)23-19-22-14-5-3-4-6-15(14)27-19/h3-10,16H,11H2,1-2H3,(H,21,25)/b23-20+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -6.79886  SlogP: 4.19482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323373  Sterimol/B1: 2.55469  Sterimol/B2: 3.41572  Sterimol/B3: 4.38305
  Sterimol/B4: 5.34349  Sterimol/L: 21.9496 
 
 Surface and Volume Properties
  Accessible surface: 659.018  Positive charged surface: 356.029  Negative charged surface: 302.989  Volume: 363.375
  Hydrophobic surface: 506.618  Hydrophilic surface: 152.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.