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IFLAB-ZINC03683709

 MMsINC code: MMs02005398
Type: Neutral
Formula: C17H15NO3S
SMILES:   S1CCN(C(=O)c2ccccc2C(O)=O)C1c1ccccc1
InChI:   InChI=1/C17H15NO3S/c19-15(13-8-4-5-9-14(13)17(20)21)18-10-11-22-16(18)12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,20,21)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -4.18377  SlogP: 3.3681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251449  Sterimol/B1: 3.07634  Sterimol/B2: 3.13964  Sterimol/B3: 5.85857
  Sterimol/B4: 6.2043  Sterimol/L: 13.47 
 
 Surface and Volume Properties
  Accessible surface: 518.688  Positive charged surface: 293.149  Negative charged surface: 225.539  Volume: 287
  Hydrophobic surface: 381.341  Hydrophilic surface: 137.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02005399
IFLAB-ZINC03683709