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PUBCHEM-ZINC04840386

 MMsINC code: MMs03178050
Type: Neutral
Formula: C14H21N3O3S
SMILES:   S(=O)(=O)(NCC=C)c1ccc(NC(=O)N(CC)CC)cc1
InChI:   InChI=1/C14H21N3O3S/c1-4-11-15-21(19,20)13-9-7-12(8-10-13)16-14(18)17(5-2)6-3/h4,7-10,15H,1,5-6,11H2,2-3H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.46812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.31083  SlogP: 2.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822867  Sterimol/B1: 2.83308  Sterimol/B2: 3.18103  Sterimol/B3: 5.03779
  Sterimol/B4: 6.06048  Sterimol/L: 16.3254 
 
 Surface and Volume Properties
  Accessible surface: 571.37  Positive charged surface: 346.591  Negative charged surface: 224.779  Volume: 295.625
  Hydrophobic surface: 363.023  Hydrophilic surface: 208.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.