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NIH-ZINC03958697

 MMsINC code: MMs02526267
Type: Neutral
Formula: C25H32N4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCC(CC1)C(=O)NCc1cccnc1)c1ccc(cc1
)C
InChI:   InChI=1/C25H32N4O4S/c1-19-4-6-23(7-5-19)34(32,33)29-15-10-22(11-16-29)25(31)28-13-8-21(9-14-28)24(30)27-18-20-3-2-12-26-17-20/h2-7,12,17,21-22H,8-11,13-16,18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.621 g/mol  logS: -3.13899  SlogP: 2.61212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996145  Sterimol/B1: 2.33514  Sterimol/B2: 3.91474  Sterimol/B3: 6.84695
  Sterimol/B4: 7.65608  Sterimol/L: 21.3528 
 
 Surface and Volume Properties
  Accessible surface: 775.45  Positive charged surface: 533.157  Negative charged surface: 242.292  Volume: 457.125
  Hydrophobic surface: 634.973  Hydrophilic surface: 140.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.