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PUBCHEM-ZINC01052999

 MMsINC code: MMs02761604
Type: Neutral
Formula: C20H19N3O4S2
SMILES:   s1cccc1C(=O)N1N=C(CC1c1occc1)c1ccc(NS(=O)(=O)CC)cc1
InChI:   InChI=1/C20H19N3O4S2/c1-2-29(25,26)22-15-9-7-14(8-10-15)16-13-17(18-5-3-11-27-18)23(21-16)20(24)19-6-4-12-28-19/h3-12,17,22H,2,13H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -5.25305  SlogP: 4.1897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635047  Sterimol/B1: 2.20642  Sterimol/B2: 5.34214  Sterimol/B3: 6.21415
  Sterimol/B4: 6.2875  Sterimol/L: 17.2716 
 
 Surface and Volume Properties
  Accessible surface: 673.843  Positive charged surface: 348.056  Negative charged surface: 325.786  Volume: 375.375
  Hydrophobic surface: 521.729  Hydrophilic surface: 152.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.