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PUBCHEM-ZINC06546868

 MMsINC code: MMs03790098
Type: Neutral
Formula: C23H25N5O5S2
SMILES:   s1cccc1C(N(C(=O)c1snc(C(=O)N)c1N)c1cccc(C)c1C)C(=O)NCC(OCC)=
O
InChI:   InChI=1/C23H25N5O5S2/c1-4-33-16(29)11-26-22(31)19(15-9-6-10-34-15)28(14-8-5-7-12(2)13(14)3)23(32)20-17(24)18(21(25)30)27-35-20/h5-10,19H,4,11,24H2,1-3H3,(H2,25,30)(H,26,31)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=177.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.615 g/mol  logS: -5.34608  SlogP: 2.66544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217914  Sterimol/B1: 2.46151  Sterimol/B2: 5.54955  Sterimol/B3: 7.22372
  Sterimol/B4: 8.80814  Sterimol/L: 19.4991 
 
 Surface and Volume Properties
  Accessible surface: 764.016  Positive charged surface: 491.56  Negative charged surface: 272.456  Volume: 448.25
  Hydrophobic surface: 506.037  Hydrophilic surface: 257.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.