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CHEMBRIDGE-ZINC01211076

 MMsINC code: MMs00688482
Type: Neutral
Formula: C17H13NO3S2
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(C(O)=O)C)C1=S
InChI:   InChI=1/C17H13NO3S2/c1-10(16(20)21)18-15(19)14(23-17(18)22)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-10H,1H3,(H,20,21)/b14-9-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=114.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -6.43888  SlogP: 3.5141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377712  Sterimol/B1: 2.44203  Sterimol/B2: 4.68897  Sterimol/B3: 5.0258
  Sterimol/B4: 5.06827  Sterimol/L: 16.2485 
 
 Surface and Volume Properties
  Accessible surface: 537.514  Positive charged surface: 240.11  Negative charged surface: 286.492  Volume: 299.5
  Hydrophobic surface: 325.722  Hydrophilic surface: 211.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00688483
CHEMBRIDGE-ZINC01211076