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ANALYTICONDISCOVERY-ZINC04260289

 MMsINC code: MMs00034352
Type: Neutral
Formula: C23H24N4O4S2
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(NC(=O)CSC)C1=O)c1c2ncccc2ccc
1
InChI:   InChI=1/C23H24N4O4S2/c1-32-14-21(28)25-18-7-8-19-17-10-15(12-27(19)23(18)29)11-26(13-17)33(30,31)20-6-2-4-16-5-3-9-24-22(16)20/h2-9,15,17H,10-14H2,1H3,(H,25,28)/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=124.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.601 g/mol  logS: -4.74185  SlogP: 1.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136294  Sterimol/B1: 2.77773  Sterimol/B2: 3.48202  Sterimol/B3: 6.14669
  Sterimol/B4: 7.64192  Sterimol/L: 19.9756 
 
 Surface and Volume Properties
  Accessible surface: 702.305  Positive charged surface: 441.985  Negative charged surface: 254.912  Volume: 423.25
  Hydrophobic surface: 560.365  Hydrophilic surface: 141.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.