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IFLAB-ZINC04941787

 MMsINC code: MMs02068940
Type: Neutral
Formula: C17H19ClN4O2S
SMILES:   Clc1cc(-n2nc3c(CSC3)c2NC(=O)C(=O)NC(CC)C)ccc1
InChI:   InChI=1/C17H19ClN4O2S/c1-3-10(2)19-16(23)17(24)20-15-13-8-25-9-14(13)21-22(15)12-6-4-5-11(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,23)(H,20,24)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=117.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.884 g/mol  logS: -5.05595  SlogP: 3.6585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685517  Sterimol/B1: 3.13596  Sterimol/B2: 4.941  Sterimol/B3: 6.34942
  Sterimol/B4: 6.9068  Sterimol/L: 14.9885 
 
 Surface and Volume Properties
  Accessible surface: 629.894  Positive charged surface: 342.186  Negative charged surface: 287.708  Volume: 339.5
  Hydrophobic surface: 444.094  Hydrophilic surface: 185.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.