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ENAMINE-ZINC06111805

 MMsINC code: MMs01656852
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(C)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C17H17N3O2S/c1-11(2)19-15(21)9-20-10-18-16-13(17(20)22)8-14(23-16)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.16892  SlogP: 3.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404461  Sterimol/B1: 2.62108  Sterimol/B2: 3.63456  Sterimol/B3: 3.80769
  Sterimol/B4: 6.41109  Sterimol/L: 18.303 
 
 Surface and Volume Properties
  Accessible surface: 576.536  Positive charged surface: 330.255  Negative charged surface: 246.281  Volume: 306.5
  Hydrophobic surface: 425.031  Hydrophilic surface: 151.505
 
 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.