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ASINEX-ZINC01870909

 MMsINC code: MMs00259307
Type: Ionized
Formula: C8H10NO3S2-
SMILES:   S1CC(=O)N(C(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C8H11NO3S2/c1-4(2)6(7(11)12)9-5(10)3-14-8(9)13/h4,6H,3H2,1-2H3,(H,11,12)/p-1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.304 g/mol  logS: -3.48143  SlogP: -0.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243487  Sterimol/B1: 2.10062  Sterimol/B2: 4.19842  Sterimol/B3: 4.55088
  Sterimol/B4: 6.40877  Sterimol/L: 10.4467 
 
 Surface and Volume Properties
  Accessible surface: 390.198  Positive charged surface: 169.312  Negative charged surface: 220.886  Volume: 195.5
  Hydrophobic surface: 151.337  Hydrophilic surface: 238.861
 
 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:


MMs00259306
ASINEX-ZINC01870909