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OTAVA-ZINC05373950

 MMsINC code: MMs02594120
Type: Ionized
Formula: C13H13N2O3S2-
SMILES:   S1\C(=C/c2ccn(c2)C)\C(=O)N(C(CC)C(=O)[O-])C1=S
InChI:   InChI=1/C13H14N2O3S2/c1-3-9(12(17)18)15-11(16)10(20-13(15)19)6-8-4-5-14(2)7-8/h4-7,9H,3H2,1-2H3,(H,17,18)/p-1/b10-6+/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.39 g/mol  logS: -3.36045  SlogP: 1.114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102547  Sterimol/B1: 2.20746  Sterimol/B2: 2.21113  Sterimol/B3: 5.91998
  Sterimol/B4: 6.6536  Sterimol/L: 14.9744 
 
 Surface and Volume Properties
  Accessible surface: 515.761  Positive charged surface: 253.126  Negative charged surface: 262.634  Volume: 272.125
  Hydrophobic surface: 267.162  Hydrophilic surface: 248.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02594119
OTAVA-ZINC05373950