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ENAMINE-ZINC03285418

 MMsINC code: MMs01350316
Type: Ionized
Formula: C17H23N4O2S+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(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)/p+1

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Potential Energy
Epot(MMFF94)=50.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -3.34155  SlogP: 0.14724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539325  Sterimol/B1: 2.39412  Sterimol/B2: 2.8258  Sterimol/B3: 4.80524
  Sterimol/B4: 6.34203  Sterimol/L: 17.8906 
 
 Surface and Volume Properties
  Accessible surface: 592.902  Positive charged surface: 437.345  Negative charged surface: 155.558  Volume: 327.875
  Hydrophobic surface: 456.128  Hydrophilic surface: 136.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01350315
ENAMINE-ZINC03285418