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SIAL-ZINC04556876

 MMsINC code: MMs03922804
Type: Neutral
Formula: C8H16N2O3S
SMILES:   S(CCC(N)C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.293 g/mol  logS: -0.97117  SlogP: -0.3439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473988  Sterimol/B1: 2.53691  Sterimol/B2: 3.53059  Sterimol/B3: 3.56514
  Sterimol/B4: 4.95879  Sterimol/L: 14.2347 
 
 Surface and Volume Properties
  Accessible surface: 452.854  Positive charged surface: 284.815  Negative charged surface: 168.039  Volume: 205.375
  Hydrophobic surface: 213.427  Hydrophilic surface: 239.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03922805
SIAL-ZINC04556876