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CHEMBLOCK-ZINC04698208

 MMsINC code: MMs00570677
Type: Neutral
Formula: C15H12N2O4S2
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)/b12-10-

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Potential Energy
Epot(MMFF94)=50.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -4.6367  SlogP: 1.99322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025082  Sterimol/B1: 2.79692  Sterimol/B2: 3.08305  Sterimol/B3: 4.36012
  Sterimol/B4: 5.99942  Sterimol/L: 15.6382 
 
 Surface and Volume Properties
  Accessible surface: 540.246  Positive charged surface: 266.382  Negative charged surface: 273.864  Volume: 290.25
  Hydrophobic surface: 253.565  Hydrophilic surface: 286.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00570678
CHEMBLOCK-ZINC04698208