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IFLAB-ZINC04941784

 MMsINC code: MMs02068938
Type: Neutral
Formula: C17H19ClN4O2S
SMILES:   Clc1cc(-n2nc3c(CSC3)c2NC(=O)C(=O)NCCCC)ccc1
InChI:   InChI=1/C17H19ClN4O2S/c1-2-3-7-19-16(23)17(24)20-15-13-9-25-10-14(13)21-22(15)12-6-4-5-11(18)8-12/h4-6,8H,2-3,7,9-10H2,1H3,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.884 g/mol  logS: -5.24396  SlogP: 3.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370257  Sterimol/B1: 2.89783  Sterimol/B2: 4.40565  Sterimol/B3: 6.35589
  Sterimol/B4: 7.03207  Sterimol/L: 17.1637 
 
 Surface and Volume Properties
  Accessible surface: 640.998  Positive charged surface: 366.842  Negative charged surface: 274.156  Volume: 340.5
  Hydrophobic surface: 463.104  Hydrophilic surface: 177.894
 
 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.