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ENAMINE-ZINC02616251

 MMsINC code: MMs01252568
Type: Ionized
Formula: C27H27N4O3S2-
SMILES:   S(CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)c1[nH]c(c(n1)-c1ccc(cc
1)C)-c1ccc(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,(H4,28,29,30,31,32,33,34)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.67 g/mol  logS: -9.60338  SlogP: 4.78311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252011  Sterimol/B1: 2.33529  Sterimol/B2: 3.65265  Sterimol/B3: 4.06484
  Sterimol/B4: 10.6965  Sterimol/L: 25.5393 
 
 Surface and Volume Properties
  Accessible surface: 869.16  Positive charged surface: 482.329  Negative charged surface: 386.832  Volume: 487.875
  Hydrophobic surface: 644.043  Hydrophilic surface: 225.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01252565
ENAMINE-ZINC02616251