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PUBCHEM-ZINC02857313

 MMsINC code: MMs02941845
Type: Neutral
Formula: C23H25N5O5S3
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=S)Nc1ccc(S(=O)(=O)Nc2ncnc(OC)c2
)cc1
InChI:   InChI=1/C23H25N5O5S3/c1-3-33-22(29)20-16-6-4-5-7-17(16)35-21(20)27-23(34)26-14-8-10-15(11-9-14)36(30,31)28-18-12-19(32-2)25-13-24-18/h8-13H,3-7H2,1-2H3,(H,24,25,28)(H2,26,27,34)

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Potential Energy
Epot(MMFF94)=146.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.681 g/mol  logS: -7.46905  SlogP: 4.21184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309396  Sterimol/B1: 2.456  Sterimol/B2: 2.52608  Sterimol/B3: 4.93114
  Sterimol/B4: 10.9748  Sterimol/L: 22.1147 
 
 Surface and Volume Properties
  Accessible surface: 822.084  Positive charged surface: 539.976  Negative charged surface: 282.109  Volume: 466.375
  Hydrophobic surface: 554.094  Hydrophilic surface: 267.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.