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CHEMDIV-ZINC03016033

 MMsINC code: MMs00902411
Type: Neutral
Formula: C17H23N3O5S2
SMILES:   S1c2cc(S(=O)(=O)NC3CCN(CC3)C(OCC)=O)ccc2NC(=O)C1C
InChI:   InChI=1/C17H23N3O5S2/c1-3-25-17(22)20-8-6-12(7-9-20)19-27(23,24)13-4-5-14-15(10-13)26-11(2)16(21)18-14/h4-5,10-12,19H,3,6-9H2,1-2H3,(H,18,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.519 g/mol  logS: -3.94539  SlogP: 2.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127887  Sterimol/B1: 2.11205  Sterimol/B2: 3.03026  Sterimol/B3: 5.09456
  Sterimol/B4: 10.4066  Sterimol/L: 14.1151 
 
 Surface and Volume Properties
  Accessible surface: 637.246  Positive charged surface: 405.132  Negative charged surface: 232.114  Volume: 358.25
  Hydrophobic surface: 387.511  Hydrophilic surface: 249.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.