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PUBCHEM-ZINC06450001

 MMsINC code: MMs03739243
Type: Neutral
Formula: C15H25N3OS
SMILES:   s1cc(nc1C(N)CC)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C15H25N3OS/c1-4-11(16)15-18-13(8-20-15)14(19)17-12-7-5-6-9(2)10(12)3/h8-12H,4-7,16H2,1-3H3,(H,17,19)/t9-,10-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=48.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.451 g/mol  logS: -2.76741  SlogP: 3.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607002  Sterimol/B1: 2.21127  Sterimol/B2: 2.97298  Sterimol/B3: 3.63263
  Sterimol/B4: 7.21513  Sterimol/L: 15.5961 
 
 Surface and Volume Properties
  Accessible surface: 555.076  Positive charged surface: 375.988  Negative charged surface: 179.088  Volume: 295.625
  Hydrophobic surface: 405.206  Hydrophilic surface: 149.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.