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ENAMINE-ZINC03522999

 MMsINC code: MMs01490023
Type: Neutral
Formula: C19H18ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)NC(=O)N)C)n1Cc1ccccc1
InChI:   InChI=1/C19H18ClN5O2S/c1-12(17(26)22-18(21)27)28-19-24-23-16(14-7-9-15(20)10-8-14)25(19)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H3,21,22,26,27)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=69.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.905 g/mol  logS: -7.52268  SlogP: 3.5887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670117  Sterimol/B1: 2.07203  Sterimol/B2: 3.08486  Sterimol/B3: 4.3759
  Sterimol/B4: 8.46613  Sterimol/L: 19.5102 
 
 Surface and Volume Properties
  Accessible surface: 650.302  Positive charged surface: 329.926  Negative charged surface: 320.376  Volume: 365.375
  Hydrophobic surface: 417.408  Hydrophilic surface: 232.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.