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MAYBRIDGE-ZINC03078787

 MMsINC code: MMs02160080
Type: Neutral
Formula: C14H27N3O2S
SMILES:   S=C(NC1CCCCC1)NCCNC(OC(C)(C)C)=O
InChI:   InChI=1/C14H27N3O2S/c1-14(2,3)19-13(18)16-10-9-15-12(20)17-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,16,18)(H2,15,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.455 g/mol  logS: -3.52313  SlogP: 2.3079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297742  Sterimol/B1: 1.969  Sterimol/B2: 3.45358  Sterimol/B3: 3.95378
  Sterimol/B4: 5.22533  Sterimol/L: 19.779 
 
 Surface and Volume Properties
  Accessible surface: 594.208  Positive charged surface: 430.785  Negative charged surface: 163.423  Volume: 304.125
  Hydrophobic surface: 403.344  Hydrophilic surface: 190.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.