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ENAMINE-ZINC02620736

 MMsINC code: MMs01255181
Type: Neutral
Formula: C19H19N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)c(ccc2)CC)c1n2c(nn1)N=C(C=C2C)C
InChI:   InChI=1/C19H19N5OS/c1-4-13-6-5-7-14-15(9-20-17(13)14)16(25)10-26-19-23-22-18-21-11(2)8-12(3)24(18)19/h5-9,20H,4,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=90.4585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.461 g/mol  logS: -6.35768  SlogP: 4.26357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106609  Sterimol/B1: 2.12909  Sterimol/B2: 2.92702  Sterimol/B3: 3.53747
  Sterimol/B4: 6.39442  Sterimol/L: 20.1277 
 
 Surface and Volume Properties
  Accessible surface: 620.106  Positive charged surface: 347.4  Negative charged surface: 267.57  Volume: 340.875
  Hydrophobic surface: 424.868  Hydrophilic surface: 195.238
 
 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: no related molecules available.