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ENAMINE-ZINC04070930

 MMsINC code: MMs01531079
Type: Neutral
Formula: C19H17N5OS
SMILES:   s1c2CCCc2c2c1nc(nc2N\N=C\1/c2c(NC/1=O)cccc2)CC
InChI:   InChI=1/C19H17N5OS/c1-2-14-21-17(15-11-7-5-9-13(11)26-19(15)22-14)24-23-16-10-6-3-4-8-12(10)20-18(16)25/h3-4,6,8H,2,5,7,9H2,1H3,(H,20,23,25)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=130.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.445 g/mol  logS: -5.90334  SlogP: 3.51061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395268  Sterimol/B1: 2.06646  Sterimol/B2: 3.72576  Sterimol/B3: 3.99508
  Sterimol/B4: 9.42951  Sterimol/L: 14.7888 
 
 Surface and Volume Properties
  Accessible surface: 589.353  Positive charged surface: 354.177  Negative charged surface: 229.7  Volume: 329.375
  Hydrophobic surface: 419.926  Hydrophilic surface: 169.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.