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PUBCHEM-ZINC06521316

 MMsINC code: MMs03779713
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S(C)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O4S/c1-6-4-13(11(16)12-10(6)15)9-3-8(18-2)7(5-14)17-9/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -1.48733  SlogP: 0.2809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147015  Sterimol/B1: 2.66525  Sterimol/B2: 4.69217  Sterimol/B3: 4.98069
  Sterimol/B4: 5.59969  Sterimol/L: 12.9202 
 
 Surface and Volume Properties
  Accessible surface: 474.317  Positive charged surface: 299.358  Negative charged surface: 174.96  Volume: 239
  Hydrophobic surface: 282.061  Hydrophilic surface: 192.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.