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IBS-ZINC05452073

 MMsINC code: MMs01948822
Type: Neutral
Formula: C15H18N4O2S
SMILES:   s1c2c(nc1NC(=O)CN1CCC(CC1)C(=O)N)cccc2
InChI:   InChI=1/C15H18N4O2S/c16-14(21)10-5-7-19(8-6-10)9-13(20)18-15-17-11-3-1-2-4-12(11)22-15/h1-4,10H,5-9H2,(H2,16,21)(H,17,18,20)

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Potential Energy
Epot(MMFF94)=56.8205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -3.35913  SlogP: 1.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256451  Sterimol/B1: 3.10915  Sterimol/B2: 3.38901  Sterimol/B3: 4.00828
  Sterimol/B4: 4.45377  Sterimol/L: 17.8815 
 
 Surface and Volume Properties
  Accessible surface: 557.468  Positive charged surface: 372.02  Negative charged surface: 185.448  Volume: 288.75
  Hydrophobic surface: 379.532  Hydrophilic surface: 177.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01948823
IBS-ZINC05452073