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CHEMDIV-ZINC03667901

 MMsINC code: MMs00916282
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(O)cc1)CCN(C2)Cc1ccccc1
InChI:   InChI=1/C22H21N3O2S/c26-16-8-6-15(7-9-16)20-23-21(27)19-17-10-11-25(12-14-4-2-1-3-5-14)13-18(17)28-22(19)24-20/h1-9,20,24,26H,10-13H2,(H,23,27)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=68.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.62218  SlogP: 5.06917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133557  Sterimol/B1: 2.97755  Sterimol/B2: 4.11538  Sterimol/B3: 4.41589
  Sterimol/B4: 7.76585  Sterimol/L: 14.6027 
 
 Surface and Volume Properties
  Accessible surface: 640.655  Positive charged surface: 401.801  Negative charged surface: 238.853  Volume: 364.75
  Hydrophobic surface: 498.843  Hydrophilic surface: 141.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00916283
CHEMDIV-ZINC03667901