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COMGENEX-ZINC04735401

 MMsINC code: MMs01156594
Type: Neutral
Formula: C16H19ClN4O2S
SMILES:   Clc1cc(ccc1)C(=O)N(CC(=O)Nc1sccn1)CCN(C)C
InChI:   InChI=1/C16H19ClN4O2S/c1-20(2)7-8-21(11-14(22)19-16-18-6-9-24-16)15(23)12-4-3-5-13(17)10-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.873 g/mol  logS: -3.525  SlogP: 2.439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704317  Sterimol/B1: 3.34559  Sterimol/B2: 3.34912  Sterimol/B3: 3.77715
  Sterimol/B4: 10.4911  Sterimol/L: 14.7525 
 
 Surface and Volume Properties
  Accessible surface: 609.568  Positive charged surface: 374.266  Negative charged surface: 235.302  Volume: 330.125
  Hydrophobic surface: 516.603  Hydrophilic surface: 92.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01156595
COMGENEX-ZINC04735401