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ENAMINE-ZINC03571901

 MMsINC code: MMs01514165
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1ccccc1-c1c2c(sc1)N=C(NC2=O)CN1CCN(CC1)C(=O)C
InChI:   InChI=1/C19H19ClN4O2S/c1-12(25)24-8-6-23(7-9-24)10-16-21-18(26)17-14(11-27-19(17)22-16)13-4-2-3-5-15(13)20/h2-5,11H,6-10H2,1H3,(H,21,22,26)

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Potential Energy
Epot(MMFF94)=98.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -5.4378  SlogP: 3.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398822  Sterimol/B1: 2.19024  Sterimol/B2: 2.56306  Sterimol/B3: 4.47271
  Sterimol/B4: 6.53827  Sterimol/L: 18.7714 
 
 Surface and Volume Properties
  Accessible surface: 618.53  Positive charged surface: 365.948  Negative charged surface: 252.582  Volume: 352.75
  Hydrophobic surface: 518.567  Hydrophilic surface: 99.963
 
 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


MMs01514166
ENAMINE-ZINC03571901