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OTAVA-ZINC01913468

 MMsINC code: MMs02566260
Type: Neutral
Formula: C16H18ClN3O4S
SMILES:   Clc1ccc(SCC(=O)NC=2N(CCCOC)C(=O)NC(=O)C=2)cc1
InChI:   InChI=1/C16H18ClN3O4S/c1-24-8-2-7-20-13(9-14(21)19-16(20)23)18-15(22)10-25-12-5-3-11(17)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,18,22)(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.856 g/mol  logS: -4.72883  SlogP: 1.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588376  Sterimol/B1: 2.17885  Sterimol/B2: 3.02182  Sterimol/B3: 3.68855
  Sterimol/B4: 11.4137  Sterimol/L: 16.7374 
 
 Surface and Volume Properties
  Accessible surface: 633.254  Positive charged surface: 355.497  Negative charged surface: 277.758  Volume: 332
  Hydrophobic surface: 432.531  Hydrophilic surface: 200.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.