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CHEMSTAR-ZINC02024481

 MMsINC code: MMs01079682
Type: Neutral
Formula: C25H31N3O4S2
SMILES:   S(=O)(=O)(NCCN(Cc1ccccc1)CCNS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C25H31N3O4S2/c1-21-8-12-24(13-9-21)33(29,30)26-16-18-28(20-23-6-4-3-5-7-23)19-17-27-34(31,32)25-14-10-22(2)11-15-25/h3-15,26-27H,16-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.672 g/mol  logS: -5.46881  SlogP: 3.32884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969935  Sterimol/B1: 2.30553  Sterimol/B2: 3.65931  Sterimol/B3: 7.88181
  Sterimol/B4: 9.4202  Sterimol/L: 19.2516 
 
 Surface and Volume Properties
  Accessible surface: 804.965  Positive charged surface: 448.442  Negative charged surface: 356.523  Volume: 468.75
  Hydrophobic surface: 631.084  Hydrophilic surface: 173.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01079683
CHEMSTAR-ZINC02024481