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NIH-ZINC06577334

 MMsINC code: MMs02541631
Type: Neutral
Formula: C26H30N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCN(CC1)Cc1ccccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C26H30N4O3S/c31-26(29-18-16-28(17-19-29)20-21-6-2-1-3-7-21)23-11-14-30(15-12-23)34(32,33)24-10-4-8-22-9-5-13-27-25(22)24/h1-10,13,23H,11-12,14-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.617 g/mol  logS: -4.07705  SlogP: 3.2463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976868  Sterimol/B1: 2.40965  Sterimol/B2: 3.8182  Sterimol/B3: 6.06841
  Sterimol/B4: 9.05716  Sterimol/L: 18.6574 
 
 Surface and Volume Properties
  Accessible surface: 750.353  Positive charged surface: 492.64  Negative charged surface: 252.12  Volume: 451
  Hydrophobic surface: 659.309  Hydrophilic surface: 91.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02541632
NIH-ZINC06577334