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CHEMBRIDGE-ZINC02703211

MMsINC code: MMs00713605

Type: Neutral
Formula: C13H17N3O3S
SMILES:   S=C(Nc1ccccc1)NCCNC(=O)CCC(O)=O
InChI:   InChI=1/C13H17N3O3S/c17-11(6-7-12(18)19)14-8-9-15-13(20)16-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,17)(H,18,19)(H2,15,16,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.363 g/mol  logS: -2.57708  SlogP: 0.954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013562  Sterimol/B1: 2.90824  Sterimol/B2: 2.9217  Sterimol/B3: 3.24982
  Sterimol/B4: 4.3553  Sterimol/L: 20.436 
 
 Surface and Volume Properties
  Accessible surface: 559.854  Positive charged surface: 350.67  Negative charged surface: 209.184  Volume: 270
  Hydrophobic surface: 321.206  Hydrophilic surface: 238.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00713606
CHEMBRIDGE-ZINC02703211