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CHEMSTAR-ZINC04089396

 MMsINC code: MMs01101339
Type: Neutral
Formula: C21H18N6OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CCc2ccccc2)/C/1=N\c1[nH]n
cn1
InChI:   InChI=1/C21H18N6OS2/c1-26-15-9-5-6-10-16(15)29-19(26)17-18(28)27(12-11-14-7-3-2-4-8-14)21(30-17)24-20-22-13-23-25-20/h2-10,13H,11-12H2,1H3,(H,22,23,25)/b19-17-,24-21-

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Potential Energy
Epot(MMFF94)=122.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.548 g/mol  logS: -6.5828  SlogP: 4.02147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141811  Sterimol/B1: 2.44256  Sterimol/B2: 3.14721  Sterimol/B3: 4.538
  Sterimol/B4: 10.0309  Sterimol/L: 18.6854 
 
 Surface and Volume Properties
  Accessible surface: 679.209  Positive charged surface: 415.22  Negative charged surface: 263.989  Volume: 386
  Hydrophobic surface: 464.569  Hydrophilic surface: 214.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.