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ENAMINE-ZINC06608523

 MMsINC code: MMs01685728
Type: Neutral
Formula: C19H21N5OS
SMILES:   s1cc(nc1NC(=O)c1ccc(-n2nccc2)cc1)CN1CCCCC1
InChI:   InChI=1/C19H21N5OS/c25-18(15-5-7-17(8-6-15)24-12-4-9-20-24)22-19-21-16(14-26-19)13-23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=76.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.477 g/mol  logS: -3.75867  SlogP: 3.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267161  Sterimol/B1: 2.39771  Sterimol/B2: 3.21493  Sterimol/B3: 3.88298
  Sterimol/B4: 7.12822  Sterimol/L: 20.8114 
 
 Surface and Volume Properties
  Accessible surface: 639.275  Positive charged surface: 402.917  Negative charged surface: 236.357  Volume: 349.125
  Hydrophobic surface: 540.785  Hydrophilic surface: 98.49
 
 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


MMs01685729
ENAMINE-ZINC06608523