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IFLAB-ZINC04942297

 MMsINC code: MMs02069434
Type: Neutral
Formula: C17H18N2O4S3
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)/b13-9+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.539 g/mol  logS: -5.57357  SlogP: 2.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553271  Sterimol/B1: 3.03451  Sterimol/B2: 3.79385  Sterimol/B3: 4.14186
  Sterimol/B4: 7.68185  Sterimol/L: 17.731 
 
 Surface and Volume Properties
  Accessible surface: 664.398  Positive charged surface: 343.629  Negative charged surface: 320.769  Volume: 355.875
  Hydrophobic surface: 367.94  Hydrophilic surface: 296.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02069435
IFLAB-ZINC04942297