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CHEMDIV-ZINC04968694

 MMsINC code: MMs00974818
Type: Neutral
Formula: C18H23ClN4O3S
SMILES:   Clc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2c(n[nH]c2C)C)CC1
InChI:   InChI=1/C18H23ClN4O3S/c1-12-17(13(2)22-21-12)27(25,26)23-9-7-14(8-10-23)18(24)20-11-15-5-3-4-6-16(15)19/h3-6,14H,7-11H2,1-2H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.926 g/mol  logS: -3.34488  SlogP: 2.66344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108244  Sterimol/B1: 2.24023  Sterimol/B2: 3.54454  Sterimol/B3: 4.85935
  Sterimol/B4: 7.50409  Sterimol/L: 16.7365 
 
 Surface and Volume Properties
  Accessible surface: 628.772  Positive charged surface: 358.809  Negative charged surface: 269.963  Volume: 362
  Hydrophobic surface: 481.244  Hydrophilic surface: 147.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.