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OTAVA-ZINC06088802

 MMsINC code: MMs02604942
Type: Neutral
Formula: C22H24N4O6S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(OC(C3)C)C)c
c2)cc1
InChI:   InChI=1/C22H24N4O6S3/c1-15-13-26(14-16(2)32-15)35(30,31)20-7-3-17(4-8-20)21(27)24-18-5-9-19(10-6-18)34(28,29)25-22-23-11-12-33-22/h3-12,15-16H,13-14H2,1-2H3,(H,23,25)(H,24,27)/t15-,16+

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Potential Energy
Epot(MMFF94)=93.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.654 g/mol  logS: -5.34754  SlogP: 2.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623299  Sterimol/B1: 2.34387  Sterimol/B2: 3.17457  Sterimol/B3: 6.44207
  Sterimol/B4: 7.64763  Sterimol/L: 20.5985 
 
 Surface and Volume Properties
  Accessible surface: 778.449  Positive charged surface: 438.182  Negative charged surface: 340.267  Volume: 446.875
  Hydrophobic surface: 517.314  Hydrophilic surface: 261.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.