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CHEMDIV-ZINC02925808

 MMsINC code: MMs00892289
Type: Neutral
Formula: C23H20ClN5O3S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3sc(C(=O)NCc4cccnc4)c(c3C2=O)C)ccc1C
InChI:   InChI=1/C23H20ClN5O3S/c1-13-5-6-16(8-17(13)24)28-18(30)11-29-12-27-22-19(23(29)32)14(2)20(33-22)21(31)26-10-15-4-3-7-25-9-15/h3-9,12H,10-11H2,1-2H3,(H,26,31)(H,28,30)

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Potential Energy
Epot(MMFF94)=84.3605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.964 g/mol  logS: -5.80722  SlogP: 4.36404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471371  Sterimol/B1: 2.38244  Sterimol/B2: 3.82274  Sterimol/B3: 4.74574
  Sterimol/B4: 7.84966  Sterimol/L: 23.4229 
 
 Surface and Volume Properties
  Accessible surface: 760.339  Positive charged surface: 439.363  Negative charged surface: 320.976  Volume: 425
  Hydrophobic surface: 600.714  Hydrophilic surface: 159.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.