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ENAMINE-ZINC02624256

 MMsINC code: MMs01257520
Type: Neutral
Formula: C19H20N4O2S
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)C)-c1ccccc1
InChI:   InChI=1/C19H20N4O2S/c1-13(24)23-9-7-22(8-10-23)11-16-20-18(25)17-15(12-26-19(17)21-16)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,20,21,25)

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Potential Energy
Epot(MMFF94)=95.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -4.70351  SlogP: 2.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329931  Sterimol/B1: 2.22392  Sterimol/B2: 2.39454  Sterimol/B3: 4.31791
  Sterimol/B4: 6.52613  Sterimol/L: 18.771 
 
 Surface and Volume Properties
  Accessible surface: 600.46  Positive charged surface: 379.252  Negative charged surface: 221.208  Volume: 339.25
  Hydrophobic surface: 496.848  Hydrophilic surface: 103.612
 
 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


MMs01257521
ENAMINE-ZINC02624256