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CHEMDIV-ZINC03426963

 MMsINC code: MMs00910596
Type: Neutral
Formula: C12H19N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)CNCCCC)cc1
InChI:   InChI=1/C12H19N3O3S/c1-2-3-8-14-9-12(16)15-10-4-6-11(7-5-10)19(13,17)18/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)(H2,13,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.368 g/mol  logS: -2.62472  SlogP: 0.6622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224453  Sterimol/B1: 3.09894  Sterimol/B2: 3.16182  Sterimol/B3: 3.18306
  Sterimol/B4: 5.13999  Sterimol/L: 19.3384 
 
 Surface and Volume Properties
  Accessible surface: 549.317  Positive charged surface: 358.901  Negative charged surface: 190.416  Volume: 261.125
  Hydrophobic surface: 330.941  Hydrophilic surface: 218.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00910597
CHEMDIV-ZINC03426963