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PUBCHEM-ZINC02927703

 MMsINC code: MMs02960946
Type: Neutral
Formula: C16H22N4O3S
SMILES:   s1c2N=CN(CC(=O)NCCCN3CCOCC3)C(=O)c2cc1C
InChI:   InChI=1/C16H22N4O3S/c1-12-9-13-15(24-12)18-11-20(16(13)22)10-14(21)17-3-2-4-19-5-7-23-8-6-19/h9,11H,2-8,10H2,1H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=53.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.443 g/mol  logS: -2.82385  SlogP: 1.01062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264012  Sterimol/B1: 2.39512  Sterimol/B2: 3.41512  Sterimol/B3: 3.57737
  Sterimol/B4: 5.93073  Sterimol/L: 20.7121 
 
 Surface and Volume Properties
  Accessible surface: 622.976  Positive charged surface: 447.189  Negative charged surface: 175.787  Volume: 323.875
  Hydrophobic surface: 487.482  Hydrophilic surface: 135.494
 
 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


MMs02960947
PUBCHEM-ZINC02927703