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NCID-ZINC01601797

 MMsINC code: MMs02254672
Type: Neutral
Formula: C10H20N2O3S
SMILES:   S(CCC(NC(=O)C(N)C(C)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.347 g/mol  logS: -1.37471  SlogP: 0.2922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110851  Sterimol/B1: 2.55105  Sterimol/B2: 3.9218  Sterimol/B3: 4.11951
  Sterimol/B4: 7.40486  Sterimol/L: 12.1227 
 
 Surface and Volume Properties
  Accessible surface: 486.437  Positive charged surface: 304.492  Negative charged surface: 181.946  Volume: 239.75
  Hydrophobic surface: 247.531  Hydrophilic surface: 238.906
 
 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: no related molecules available.