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PUBCHEM-ZINC05921894

 MMsINC code: MMs03444230
Type: Neutral
Formula: C9H15N2O2PS2
SMILES:   S(CC)c1nc(cc(OP(=S)(OC)C)n1)C
InChI:   InChI=1/C9H15N2O2PS2/c1-5-16-9-10-7(2)6-8(11-9)13-14(4,15)12-3/h6H,5H2,1-4H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.337 g/mol  logS: -4.0446  SlogP: 2.86152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781402  Sterimol/B1: 2.46256  Sterimol/B2: 3.0874  Sterimol/B3: 3.35273
  Sterimol/B4: 9.21575  Sterimol/L: 12.9421 
 
 Surface and Volume Properties
  Accessible surface: 485.416  Positive charged surface: 295.228  Negative charged surface: 190.188  Volume: 246
  Hydrophobic surface: 308.83  Hydrophilic surface: 176.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.