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ASINEX-ZINC04848316

 MMsINC code: MMs00378702
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccccc1)CC(=O)NC1CCCC1
InChI:   InChI=1/C21H26N4O3S/c26-18(24-21-22-12-13-29-21)10-11-20(28)25(14-16-6-2-1-3-7-16)15-19(27)23-17-8-4-5-9-17/h1-3,6-7,12-13,17H,4-5,8-11,14-15H2,(H,23,27)(H,22,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -3.78515  SlogP: 3.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035481  Sterimol/B1: 2.41133  Sterimol/B2: 2.61302  Sterimol/B3: 3.89086
  Sterimol/B4: 10.4276  Sterimol/L: 20.2274 
 
 Surface and Volume Properties
  Accessible surface: 708.985  Positive charged surface: 465.301  Negative charged surface: 243.684  Volume: 394
  Hydrophobic surface: 572.109  Hydrophilic surface: 136.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.