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ENAMINE-ZINC02616251

 MMsINC code: MMs01252566
Type: Tautomer
Formula: C27H28N4O3S2
SMILES:   S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1[nH]c(c(n1)-c1ccc(cc1)C)-c
1ccc(cc1)C
InChI:   InChI=1/C27H28N4O3S2/c1-18-3-9-21(10-4-18)25-26(22-11-5-19(2)6-12-22)31-27(30-25)35-17-24(32)29-16-15-20-7-13-23(14-8-20)36(28,33)34/h3-14H,15-17H2,1-2H3,(H,29,32)(H,30,31)(H2,28,33,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.678 g/mol  logS: -9.57899  SlogP: 4.45891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176854  Sterimol/B1: 2.74199  Sterimol/B2: 3.41362  Sterimol/B3: 3.8451
  Sterimol/B4: 9.4896  Sterimol/L: 26.0579 
 
 Surface and Volume Properties
  Accessible surface: 863.402  Positive charged surface: 505.737  Negative charged surface: 357.665  Volume: 483.375
  Hydrophobic surface: 605.854  Hydrophilic surface: 257.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01252565
ENAMINE-ZINC02616251