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PUBCHEM-ZINC01655296

 MMsINC code: MMs02818004
Type: Neutral
Formula: C18H22N4O3S
SMILES:   s1cc(nc1NC(=O)CN1CCN(CC1)c1ccccc1)C(OCC)=O
InChI:   InChI=1/C18H22N4O3S/c1-2-25-17(24)15-13-26-18(19-15)20-16(23)12-21-8-10-22(11-9-21)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=157.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -3.68868  SlogP: 2.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229431  Sterimol/B1: 2.78304  Sterimol/B2: 3.21788  Sterimol/B3: 3.81392
  Sterimol/B4: 5.83537  Sterimol/L: 22.3683 
 
 Surface and Volume Properties
  Accessible surface: 660.598  Positive charged surface: 441.747  Negative charged surface: 218.852  Volume: 344.875
  Hydrophobic surface: 513.781  Hydrophilic surface: 146.817
 
 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


MMs02818005
PUBCHEM-ZINC01655296