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NCID-ZINC01724572

 MMsINC code: MMs02348564
Type: Neutral
Formula: C5H10NO3PS
SMILES:   S(P(OCC)(OCC)=O)C#N
InChI:   InChI=1/C5H10NO3PS/c1-3-8-10(7,9-4-2)11-5-6/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.179 g/mol  logS: -1.80293  SlogP: 1.31158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121455  Sterimol/B1: 2.23853  Sterimol/B2: 2.45721  Sterimol/B3: 4.45641
  Sterimol/B4: 5.89748  Sterimol/L: 12.2871 
 
 Surface and Volume Properties
  Accessible surface: 393.622  Positive charged surface: 220.384  Negative charged surface: 173.239  Volume: 168.875
  Hydrophobic surface: 193.52  Hydrophilic surface: 200.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.