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IBS-ZINC05210227

 MMsINC code: MMs01931531
Type: Neutral
Formula: C19H24N4O2S
SMILES:   S=C1NC(=O)C=2CN(CNC=2N1c1cccc(C)c1C)CC1OCCC1
InChI:   InChI=1/C19H24N4O2S/c1-12-5-3-7-16(13(12)2)23-17-15(18(24)21-19(23)26)10-22(11-20-17)9-14-6-4-8-25-14/h3,5,7,14,20H,4,6,8-11H2,1-2H3,(H,21,24,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=74.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -4.81575  SlogP: 1.77784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117732  Sterimol/B1: 2.54873  Sterimol/B2: 2.61752  Sterimol/B3: 5.85387
  Sterimol/B4: 8.17753  Sterimol/L: 16.1695 
 
 Surface and Volume Properties
  Accessible surface: 614.45  Positive charged surface: 409.002  Negative charged surface: 205.447  Volume: 351.5
  Hydrophobic surface: 451.803  Hydrophilic surface: 162.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.