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ANALYTICONDISCOVERY-ZINC05438094

 MMsINC code: MMs00038237
Type: Neutral
Formula: C23H23N5O5S
SMILES:   S(=O)(=O)(N1CC2C=3N(CC(C2)C1)C(=O)C=CC=3NC(=O)c1cncnc1)c1ccc
(OC)cc1
InChI:   InChI=1/C23H23N5O5S/c1-33-18-2-4-19(5-3-18)34(31,32)27-11-15-8-16(13-27)22-20(6-7-21(29)28(22)12-15)26-23(30)17-9-24-14-25-10-17/h2-7,9-10,14-16H,8,11-13H2,1H3,(H,26,30)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=111.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.533 g/mol  logS: -3.88257  SlogP: 1.1656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109688  Sterimol/B1: 4.57726  Sterimol/B2: 4.71135  Sterimol/B3: 4.84918
  Sterimol/B4: 8.20209  Sterimol/L: 18.5587 
 
 Surface and Volume Properties
  Accessible surface: 688.81  Positive charged surface: 466.215  Negative charged surface: 222.594  Volume: 416.875
  Hydrophobic surface: 513.717  Hydrophilic surface: 175.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.