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IBS-ZINC02212307

 MMsINC code: MMs01804390
Type: Neutral
Formula: C21H26N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2ccc(cc2)C(CC)C)n1CC
InChI:   InChI=1/C21H26N4OS2/c1-4-15(3)16-8-10-17(11-9-16)22-20(26)14-28-21-24-23-19(25(21)5-2)13-18-7-6-12-27-18/h6-12,15H,4-5,13-14H2,1-3H3,(H,22,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=75.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.598 g/mol  logS: -7.28517  SlogP: 5.46097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413551  Sterimol/B1: 3.25444  Sterimol/B2: 4.38121  Sterimol/B3: 5.01805
  Sterimol/B4: 6.10654  Sterimol/L: 22.0044 
 
 Surface and Volume Properties
  Accessible surface: 732.263  Positive charged surface: 424.374  Negative charged surface: 307.89  Volume: 403.25
  Hydrophobic surface: 545.793  Hydrophilic surface: 186.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.