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IBS-ZINC00489983

 MMsINC code: MMs01738058
Type: Neutral
Formula: C12H11N3O4S
SMILES:   S=C1NC(=O)C(C2OCc3c2c(O)c(nc3)C)C(=O)N1
InChI:   InChI=1/C12H11N3O4S/c1-4-8(16)6-5(2-13-4)3-19-9(6)7-10(17)14-12(20)15-11(7)18/h2,7,9,16H,3H2,1H3,(H2,14,15,17,18,20)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -2.26379  SlogP: 0.17592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746653  Sterimol/B1: 2.74593  Sterimol/B2: 3.02186  Sterimol/B3: 3.19578
  Sterimol/B4: 7.06726  Sterimol/L: 13.3755 
 
 Surface and Volume Properties
  Accessible surface: 455.098  Positive charged surface: 277.072  Negative charged surface: 178.025  Volume: 239
  Hydrophobic surface: 197.009  Hydrophilic surface: 258.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.