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PEAKDALE-ZINC01741634

 MMsINC code: MMs02615170
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC1=Cc2c3N(CCCc3ccc2)C1=O)CCN(Cc1ncccc1)C(=O)CC
InChI:   InChI=1/C24H27N3O2S/c1-2-22(28)26(16-21-10-3-4-11-25-21)13-14-30-17-20-15-19-8-5-7-18-9-6-12-27(23(18)19)24(20)29/h3-5,7-8,10-11,15H,2,6,9,12-14,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -4.4347  SlogP: 4.19617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313893  Sterimol/B1: 2.2453  Sterimol/B2: 3.17913  Sterimol/B3: 3.62848
  Sterimol/B4: 9.29867  Sterimol/L: 19.8217 
 
 Surface and Volume Properties
  Accessible surface: 718.441  Positive charged surface: 491.369  Negative charged surface: 227.073  Volume: 413.625
  Hydrophobic surface: 601.55  Hydrophilic surface: 116.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.