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ENAMINE-ZINC03580378

 MMsINC code: MMs01517265
Type: Neutral
Formula: C18H21N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NCC=C)N(CC=C)C2=O
InChI:   InChI=1/C18H21N3O2S2/c1-3-9-19-14(22)11-24-18-20-16-15(17(23)21(18)10-4-2)12-7-5-6-8-13(12)25-16/h3-4H,1-2,5-11H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.517 g/mol  logS: -5.35215  SlogP: 3.29154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274083  Sterimol/B1: 2.46944  Sterimol/B2: 3.6077  Sterimol/B3: 3.64098
  Sterimol/B4: 8.8532  Sterimol/L: 18.8543 
 
 Surface and Volume Properties
  Accessible surface: 647.251  Positive charged surface: 417.408  Negative charged surface: 229.843  Volume: 349.25
  Hydrophobic surface: 431.909  Hydrophilic surface: 215.342
 
 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.