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CHEMBLOCK-ZINC04698208

 MMsINC code: MMs00570678
Type: Ionized
Formula: C15H11N2O4S2-
SMILES:   S1\C(=C\2/c3c(NC/2=O)c(ccc3)C)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C15H12N2O4S2/c1-7-3-2-4-8-10(13(20)16-11(7)8)12-14(21)17(15(22)23-12)6-5-9(18)19/h2-4H,5-6H2,1H3,(H,16,20)(H,18,19)/p-1/b12-10-

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Potential Energy
Epot(MMFF94)=29.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -4.89715  SlogP: 0.65852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322794  Sterimol/B1: 3.17409  Sterimol/B2: 3.25627  Sterimol/B3: 4.71835
  Sterimol/B4: 5.67276  Sterimol/L: 15.247 
 
 Surface and Volume Properties
  Accessible surface: 536.621  Positive charged surface: 241.191  Negative charged surface: 295.43  Volume: 290.375
  Hydrophobic surface: 250.951  Hydrophilic surface: 285.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00570677
CHEMBLOCK-ZINC04698208