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PUBCHEM-ZINC04807639

 MMsINC code: MMs03173752
Type: Neutral
Formula: C19H25ClN4O2S
SMILES:   Clc1ccc(cc1)C(=O)N(CC(=O)Nc1scc(n1)C)CCN(CC)CC
InChI:   InChI=1/C19H25ClN4O2S/c1-4-23(5-2)10-11-24(18(26)15-6-8-16(20)9-7-15)12-17(25)22-19-21-14(3)13-27-19/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=109.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.954 g/mol  logS: -4.49281  SlogP: 3.52762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628549  Sterimol/B1: 1.969  Sterimol/B2: 3.73385  Sterimol/B3: 5.3163
  Sterimol/B4: 9.88049  Sterimol/L: 17.7485 
 
 Surface and Volume Properties
  Accessible surface: 684.252  Positive charged surface: 392.544  Negative charged surface: 291.708  Volume: 382.125
  Hydrophobic surface: 556.586  Hydrophilic surface: 127.666
 
 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


MMs03173753
PUBCHEM-ZINC04807639