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PUBCHEM-ZINC06088663

 MMsINC code: MMs03534560
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(Oc2cc(ccc2)C)CC)cc1
InChI:   InChI=1/C20H21N3O4S2/c1-3-18(27-16-6-4-5-14(2)13-16)19(24)22-15-7-9-17(10-8-15)29(25,26)23-20-21-11-12-28-20/h4-13,18H,3H2,1-2H3,(H,21,23)(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.5678  SlogP: 4.04842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451929  Sterimol/B1: 2.33435  Sterimol/B2: 2.36434  Sterimol/B3: 5.08774
  Sterimol/B4: 7.57596  Sterimol/L: 20.113 
 
 Surface and Volume Properties
  Accessible surface: 684.308  Positive charged surface: 387.02  Negative charged surface: 297.288  Volume: 380.75
  Hydrophobic surface: 507.621  Hydrophilic surface: 176.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.