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NCID-ZINC05082610

 MMsINC code: MMs02438116
Type: Neutral
Formula: C25H26N2O3S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C25H26N2O3S/c1-18(24(29)30)27-23(28)22(26)17-31-25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,22H,17,26H2,1H3,(H,27,28)(H,29,30)/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.56 g/mol  logS: -6.0731  SlogP: 3.9398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229654  Sterimol/B1: 3.84815  Sterimol/B2: 5.6416  Sterimol/B3: 6.0639
  Sterimol/B4: 6.09201  Sterimol/L: 17.2335 
 
 Surface and Volume Properties
  Accessible surface: 696.4  Positive charged surface: 403.337  Negative charged surface: 293.063  Volume: 417.5
  Hydrophobic surface: 495.993  Hydrophilic surface: 200.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02438117
NCID-ZINC05082610