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NCID-ZINC01605183

 MMsINC code: MMs02257453
Type: Neutral
Formula: C10H18N2O2S2
SMILES:   S(CCC1NC(=O)C(NC1=O)CCSC)C
InChI:   InChI=1/C10H18N2O2S2/c1-15-5-3-7-9(13)12-8(4-6-16-2)10(14)11-7/h7-8H,3-6H2,1-2H3,(H,11,14)(H,12,13)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.398 g/mol  logS: -2.47182  SlogP: 0.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107615  Sterimol/B1: 2.48427  Sterimol/B2: 4.06887  Sterimol/B3: 4.58367
  Sterimol/B4: 5.66448  Sterimol/L: 14.9146 
 
 Surface and Volume Properties
  Accessible surface: 494.964  Positive charged surface: 288.747  Negative charged surface: 206.217  Volume: 242.875
  Hydrophobic surface: 295.119  Hydrophilic surface: 199.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.