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NCID-ZINC00400520

 MMsINC code: MMs02216348
Type: Neutral
Formula: C9H16N2O2S
SMILES:   S=C(OC)NC(=O)NC1CCCCC1
InChI:   InChI=1/C9H16N2O2S/c1-13-9(14)11-8(12)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,10,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.305 g/mol  logS: -2.79288  SlogP: 1.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516513  Sterimol/B1: 3.20172  Sterimol/B2: 3.43821  Sterimol/B3: 3.6572
  Sterimol/B4: 3.8319  Sterimol/L: 14.7826 
 
 Surface and Volume Properties
  Accessible surface: 432.398  Positive charged surface: 323.847  Negative charged surface: 108.55  Volume: 205.625
  Hydrophobic surface: 297.893  Hydrophilic surface: 134.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.