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IFLAB-ZINC04942297

 MMsINC code: MMs02069435
Type: Ionized
Formula: C17H17N2O4S3-
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)NC(CCSC)C(=O)[O-])\C(=O)N(C)C1=S
InChI:   InChI=1/C17H18N2O4S3/c1-19-15(21)13(26-17(19)24)9-10-3-5-11(6-4-10)14(20)18-12(16(22)23)7-8-25-2/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,22,23)/p-1/b13-9+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -5.83402  SlogP: 1.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974348  Sterimol/B1: 2.10123  Sterimol/B2: 5.04156  Sterimol/B3: 5.4551
  Sterimol/B4: 6.38803  Sterimol/L: 18.9988 
 
 Surface and Volume Properties
  Accessible surface: 665.884  Positive charged surface: 328.566  Negative charged surface: 337.317  Volume: 356
  Hydrophobic surface: 368.897  Hydrophilic surface: 296.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02069434
IFLAB-ZINC04942297