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ENAMINE-ZINC03249223

 MMsINC code: MMs01329625
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S(C=1C(=O)N(CCC)C(=O)N(CCC)C=1N)c1ccccc1
InChI:   InChI=1/C16H21N3O2S/c1-3-10-18-14(17)13(22-12-8-6-5-7-9-12)15(20)19(11-4-2)16(18)21/h5-9H,3-4,10-11,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.18644  SlogP: 2.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888921  Sterimol/B1: 3.1604  Sterimol/B2: 3.41475  Sterimol/B3: 4.14321
  Sterimol/B4: 8.14398  Sterimol/L: 15.2303 
 
 Surface and Volume Properties
  Accessible surface: 559.382  Positive charged surface: 352.27  Negative charged surface: 207.112  Volume: 307
  Hydrophobic surface: 398.773  Hydrophilic surface: 160.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.