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IFLAB-ZINC04941773

 MMsINC code: MMs02068927
Type: Neutral
Formula: C19H21ClN4O2S
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)N2CCCCCC2)cc1
InChI:   InChI=1/C19H21ClN4O2S/c20-13-5-7-14(8-6-13)24-17(15-11-27-12-16(15)22-24)21-18(25)19(26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-12H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.922 g/mol  logS: -5.04969  SlogP: 4.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12122  Sterimol/B1: 3.32711  Sterimol/B2: 4.30323  Sterimol/B3: 5.27551
  Sterimol/B4: 8.66378  Sterimol/L: 14.4469 
 
 Surface and Volume Properties
  Accessible surface: 618.849  Positive charged surface: 352.427  Negative charged surface: 266.422  Volume: 359.875
  Hydrophobic surface: 490.037  Hydrophilic surface: 128.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.