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IBS-ZINC01889463

 MMsINC code: MMs01779881
Type: Ionized
Formula: C11H10N3O5S2-
SMILES:   S1C(CC(=O)Nc2sccn2)C(=O)N(CCC(=O)[O-])C1=O
InChI:   InChI=1/C11H11N3O5S2/c15-7(13-10-12-2-4-20-10)5-6-9(18)14(11(19)21-6)3-1-8(16)17/h2,4,6H,1,3,5H2,(H,16,17)(H,12,13,15)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.349 g/mol  logS: -2.72904  SlogP: -0.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04026  Sterimol/B1: 3.74398  Sterimol/B2: 3.90017  Sterimol/B3: 4.00185
  Sterimol/B4: 4.84073  Sterimol/L: 17.1617 
 
 Surface and Volume Properties
  Accessible surface: 521.598  Positive charged surface: 246.712  Negative charged surface: 274.886  Volume: 258.125
  Hydrophobic surface: 240.104  Hydrophilic surface: 281.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01779880
IBS-ZINC01889463