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TIMTEC-ZINC00034634

MMsINC code: MMs03944644

Type: Neutral
Formula: C11H14N2O2S
SMILES:   S=C(NCc1ccc(cc1)C(O)=O)NCC
InChI:   InChI=1/C11H14N2O2S/c1-2-12-11(16)13-7-8-3-5-9(6-4-8)10(14)15/h3-6H,2,7H2,1H3,(H,14,15)(H2,12,13,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -2.88548  SlogP: 1.6352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0698699  Sterimol/B1: 2.32465  Sterimol/B2: 3.32202  Sterimol/B3: 4.05375
  Sterimol/B4: 5.7425  Sterimol/L: 16.1344 
 
 Surface and Volume Properties
  Accessible surface: 471.139  Positive charged surface: 285.938  Negative charged surface: 185.2  Volume: 224.125
  Hydrophobic surface: 253.093  Hydrophilic surface: 218.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03944645
TIMTEC-ZINC00034634