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ENAMINE-ZINC03311843

 MMsINC code: MMs01364453
Type: Neutral
Formula: C17H23N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CCC(=O)N(CC)CC
InChI:   InChI=1/C17H23N3O2S/c1-3-20(4-2)14(21)10-9-13-18-16(22)15-11-7-5-6-8-12(11)23-17(15)19-13/h3-10H2,1-2H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -3.73011  SlogP: 3.04884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325703  Sterimol/B1: 2.16199  Sterimol/B2: 4.16162  Sterimol/B3: 4.46874
  Sterimol/B4: 5.34158  Sterimol/L: 18.0473 
 
 Surface and Volume Properties
  Accessible surface: 587.357  Positive charged surface: 412.093  Negative charged surface: 175.264  Volume: 320.375
  Hydrophobic surface: 446.349  Hydrophilic surface: 141.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.