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CHEMDIV-ZINC03896996

 MMsINC code: MMs00918059
Type: Neutral
Formula: C7H12N2O2S
SMILES:   S1CCN=C1NCCCC(O)=O
InChI:   InChI=1/C7H12N2O2S/c10-6(11)2-1-3-8-7-9-4-5-12-7/h1-5H2,(H,8,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.251 g/mol  logS: -1.13409  SlogP: 0.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280858  Sterimol/B1: 2.06054  Sterimol/B2: 2.3809  Sterimol/B3: 2.3822
  Sterimol/B4: 4.77406  Sterimol/L: 14.2068 
 
 Surface and Volume Properties
  Accessible surface: 400.44  Positive charged surface: 284.39  Negative charged surface: 116.051  Volume: 172.5
  Hydrophobic surface: 209.179  Hydrophilic surface: 191.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00918060
CHEMDIV-ZINC03896996