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NANOSIN-ZINC02023728

 MMsINC code: MMs02201348
Type: Neutral
Formula: C11H18N2O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)C
InChI:   InChI=1/C11H18N2O2S/c1-7(14)4-2-3-5-9-10-8(6-16-9)12-11(15)13-10/h8-10H,2-6H2,1H3,(H2,12,13,15)/t8-,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.343 g/mol  logS: -1.71983  SlogP: 1.3012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049506  Sterimol/B1: 2.70862  Sterimol/B2: 3.33021  Sterimol/B3: 3.9814
  Sterimol/B4: 4.07472  Sterimol/L: 15.4759 
 
 Surface and Volume Properties
  Accessible surface: 477.406  Positive charged surface: 334.704  Negative charged surface: 142.702  Volume: 230.75
  Hydrophobic surface: 292.053  Hydrophilic surface: 185.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.