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ENAMINE-ZINC06550500

 MMsINC code: MMs01671156
Type: Neutral
Formula: C7H8N2O4S2
SMILES:   S1CC(=O)N(CC(=O)NCC(O)=O)C1=S
InChI:   InChI=1/C7H8N2O4S2/c10-4(8-1-6(12)13)2-9-5(11)3-15-7(9)14/h1-3H2,(H,8,10)(H,12,13)

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Potential Energy
Epot(MMFF94)=18.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.283 g/mol  logS: -2.6628  SlogP: -0.9525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801619  Sterimol/B1: 2.50205  Sterimol/B2: 3.12804  Sterimol/B3: 3.50937
  Sterimol/B4: 5.97473  Sterimol/L: 13.6289 
 
 Surface and Volume Properties
  Accessible surface: 421.505  Positive charged surface: 207.164  Negative charged surface: 214.341  Volume: 192.5
  Hydrophobic surface: 112.667  Hydrophilic surface: 308.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01671157
ENAMINE-ZINC06550500