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ENAMINE-ZINC03287534

 MMsINC code: MMs01351311
Type: Neutral
Formula: C20H19N5OS2
SMILES:   s1c2c(nc1NC(=O)Cc1nc3SC=Cn3c1)CCN(C2)Cc1ccccc1
InChI:   InChI=1/C20H19N5OS2/c26-18(10-15-12-25-8-9-27-20(25)21-15)23-19-22-16-6-7-24(13-17(16)28-19)11-14-4-2-1-3-5-14/h1-5,8-9,12H,6-7,10-11,13H2,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=97.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.538 g/mol  logS: -4.88351  SlogP: 4.14574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509861  Sterimol/B1: 2.95626  Sterimol/B2: 3.09361  Sterimol/B3: 5.16166
  Sterimol/B4: 5.83784  Sterimol/L: 20.4987 
 
 Surface and Volume Properties
  Accessible surface: 685.336  Positive charged surface: 398.362  Negative charged surface: 286.974  Volume: 369
  Hydrophobic surface: 564.747  Hydrophilic surface: 120.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01351312
ENAMINE-ZINC03287534