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IFLAB-ZINC04941742

 MMsINC code: MMs02068899
Type: Neutral
Formula: C17H19ClN4O2S
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)NCC(C)C)cc1
InChI:   InChI=1/C17H19ClN4O2S/c1-10(2)7-19-16(23)17(24)20-15-13-8-25-9-14(13)21-22(15)12-5-3-11(18)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.884 g/mol  logS: -4.93051  SlogP: 3.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562752  Sterimol/B1: 2.05479  Sterimol/B2: 4.62881  Sterimol/B3: 6.73527
  Sterimol/B4: 7.51996  Sterimol/L: 15.9452 
 
 Surface and Volume Properties
  Accessible surface: 630.413  Positive charged surface: 346.554  Negative charged surface: 283.859  Volume: 340
  Hydrophobic surface: 443.341  Hydrophilic surface: 187.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.