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PUBCHEM-ZINC04504804

 MMsINC code: MMs03126448
Type: Neutral
Formula: C17H20Cl2N4O2S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N(CCCN(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20Cl2N4O2S/c1-22(2)5-3-6-23(11-15(24)21-17-20-4-7-26-17)16(25)12-8-13(18)10-14(19)9-12/h4,7-10H,3,5-6,11H2,1-2H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=79.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.345 g/mol  logS: -4.46106  SlogP: 3.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785424  Sterimol/B1: 3.1262  Sterimol/B2: 4.0777  Sterimol/B3: 5.5657
  Sterimol/B4: 8.82576  Sterimol/L: 15.8318 
 
 Surface and Volume Properties
  Accessible surface: 651.941  Positive charged surface: 381.523  Negative charged surface: 270.418  Volume: 361.375
  Hydrophobic surface: 561.392  Hydrophilic surface: 90.549
 
 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


MMs03126449
PUBCHEM-ZINC04504804