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ENAMINE-ZINC03285418

 MMsINC code: MMs01350315
Type: Neutral
Formula: C17H22N4O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)C
InChI:   InChI=1/C17H22N4O2S/c1-11(22)21-8-6-20(7-9-21)10-14-18-16(23)15-12-4-2-3-5-13(12)24-17(15)19-14/h2-10H2,1H3,(H,18,19,23)

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Potential Energy
Epot(MMFF94)=75.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -3.36594  SlogP: 1.56434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396291  Sterimol/B1: 2.25702  Sterimol/B2: 2.41805  Sterimol/B3: 4.56464
  Sterimol/B4: 7.21106  Sterimol/L: 17.162 
 
 Surface and Volume Properties
  Accessible surface: 572.93  Positive charged surface: 419.339  Negative charged surface: 153.591  Volume: 319.375
  Hydrophobic surface: 460.507  Hydrophilic surface: 112.423
 
 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


MMs01350316
ENAMINE-ZINC03285418