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CHEMDIV-ZINC01889462

 MMsINC code: MMs00869108
Type: Neutral
Formula: C10H9N3O5S2
SMILES:   S1C(CC(=O)Nc2sccn2)C(=O)N(CC(O)=O)C1=O
InChI:   InChI=1/C10H9N3O5S2/c14-6(12-9-11-1-2-19-9)3-5-8(17)13(4-7(15)16)10(18)20-5/h1-2,5H,3-4H2,(H,15,16)(H,11,12,14)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.28151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.33 g/mol  logS: -2.58667  SlogP: 0.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380514  Sterimol/B1: 2.50859  Sterimol/B2: 2.63377  Sterimol/B3: 4.03548
  Sterimol/B4: 4.58727  Sterimol/L: 17.3233 
 
 Surface and Volume Properties
  Accessible surface: 498  Positive charged surface: 257.444  Negative charged surface: 240.556  Volume: 242.75
  Hydrophobic surface: 227.312  Hydrophilic surface: 270.688
 
 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


MMs00869109
CHEMDIV-ZINC01889462