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ACROSORGANICS-ZINC01529501

MMsINC code: MMs00008865

Type: Neutral
Formula: C7H13NO3S
SMILES:   S(CCC(NC(=O)C)C(O)=O)C
InChI:   InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.251 g/mol  logS: -0.95996  SlogP: 0.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825671  Sterimol/B1: 2.14956  Sterimol/B2: 2.81142  Sterimol/B3: 3.37316
  Sterimol/B4: 7.65867  Sterimol/L: 11.586 
 
 Surface and Volume Properties
  Accessible surface: 399.462  Positive charged surface: 237.473  Negative charged surface: 161.989  Volume: 176.625
  Hydrophobic surface: 230.856  Hydrophilic surface: 168.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00008866
ACROSORGANICS-ZINC01529501