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NIH-ZINC06578103

 MMsINC code: MMs02542471
Type: Neutral
Formula: C25H28N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C25H28N4O3S/c30-25(28-18-16-27(17-19-28)22-8-2-1-3-9-22)21-11-14-29(15-12-21)33(31,32)23-10-4-6-20-7-5-13-26-24(20)23/h1-10,13,21H,11-12,14-19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.59 g/mol  logS: -4.13301  SlogP: 2.9843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884756  Sterimol/B1: 2.62197  Sterimol/B2: 4.28675  Sterimol/B3: 4.93908
  Sterimol/B4: 7.18603  Sterimol/L: 19.1888 
 
 Surface and Volume Properties
  Accessible surface: 716.159  Positive charged surface: 458.853  Negative charged surface: 252.648  Volume: 433.75
  Hydrophobic surface: 620.417  Hydrophilic surface: 95.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.