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PUBCHEM-ZINC06203255

 MMsINC code: MMs03610828
Type: Neutral
Formula: C17H28N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCC)CCN1CCOCC1
InChI:   InChI=1/C17H28N4O3S/c1-2-3-4-5-16(23)21(8-7-20-9-11-24-12-10-20)14-15(22)19-17-18-6-13-25-17/h6,13H,2-5,7-12,14H2,1H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=75.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.502 g/mol  logS: -3.06908  SlogP: 1.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106329  Sterimol/B1: 2.47156  Sterimol/B2: 3.60698  Sterimol/B3: 4.33115
  Sterimol/B4: 11.8924  Sterimol/L: 17.3823 
 
 Surface and Volume Properties
  Accessible surface: 669.036  Positive charged surface: 509.97  Negative charged surface: 159.066  Volume: 357.375
  Hydrophobic surface: 531.4  Hydrophilic surface: 137.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03610829
PUBCHEM-ZINC06203255