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PUBCHEM-ZINC02925806

 MMsINC code: MMs02960700
Type: Neutral
Formula: C23H20ClN5O3S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3sc(C(=O)NCc4ncccc4)c(c3C2=O)C)ccc1C
InChI:   InChI=1/C23H20ClN5O3S/c1-13-6-7-15(9-17(13)24)28-18(30)11-29-12-27-22-19(23(29)32)14(2)20(33-22)21(31)26-10-16-5-3-4-8-25-16/h3-9,12H,10-11H2,1-2H3,(H,26,31)(H,28,30)

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Potential Energy
Epot(MMFF94)=90.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.964 g/mol  logS: -5.96014  SlogP: 4.36404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483037  Sterimol/B1: 2.39064  Sterimol/B2: 4.12959  Sterimol/B3: 4.50277
  Sterimol/B4: 7.79966  Sterimol/L: 23.4462 
 
 Surface and Volume Properties
  Accessible surface: 763.272  Positive charged surface: 432.053  Negative charged surface: 331.219  Volume: 423.875
  Hydrophobic surface: 607.357  Hydrophilic surface: 155.915
 
 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.