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NCID-ZINC05640572

 MMsINC code: MMs02481825
Type: Neutral
Formula: C12H22N2O3S
SMILES:   S1CCN(C(=O)N)C1(CCCC)CC(OCC)=O
InChI:   InChI=1/C12H22N2O3S/c1-3-5-6-12(9-10(15)17-4-2)14(11(13)16)7-8-18-12/h3-9H2,1-2H3,(H2,13,16)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.385 g/mol  logS: -2.97773  SlogP: 1.9536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163894  Sterimol/B1: 3.10487  Sterimol/B2: 4.17822  Sterimol/B3: 4.45519
  Sterimol/B4: 7.17461  Sterimol/L: 14.443 
 
 Surface and Volume Properties
  Accessible surface: 506.995  Positive charged surface: 378.45  Negative charged surface: 128.545  Volume: 264.5
  Hydrophobic surface: 333.281  Hydrophilic surface: 173.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.