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NCID-ZINC01606513

 MMsINC code: MMs02258475
Type: Neutral
Formula: C10H24NO2PS
SMILES:   S=P(OC(CC)C)(OC(CC)C)NCC
InChI:   InChI=1/C10H24NO2PS/c1-6-9(4)12-14(15,11-8-3)13-10(5)7-2/h9-10H,6-8H2,1-5H3,(H,11,15)/t9-,10+,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.00431991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.347 g/mol  logS: -2.60154  SlogP: 3.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126162  Sterimol/B1: 3.00867  Sterimol/B2: 3.16613  Sterimol/B3: 4.05201
  Sterimol/B4: 7.60724  Sterimol/L: 12.0417 
 
 Surface and Volume Properties
  Accessible surface: 470.034  Positive charged surface: 319.228  Negative charged surface: 150.806  Volume: 257.25
  Hydrophobic surface: 320.472  Hydrophilic surface: 149.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.