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IFLAB-ZINC00937600

 MMsINC code: MMs01980669
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H21N3O3S2/c1-13-5-6-15(11-14(13)2)19(24)22-20-21-17-8-7-16(12-18(17)27-20)28(25,26)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=67.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.0555  SlogP: 3.94994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407147  Sterimol/B1: 3.30028  Sterimol/B2: 3.63306  Sterimol/B3: 4.75369
  Sterimol/B4: 5.07523  Sterimol/L: 20.4569 
 
 Surface and Volume Properties
  Accessible surface: 673.189  Positive charged surface: 383.935  Negative charged surface: 289.253  Volume: 369.25
  Hydrophobic surface: 543.693  Hydrophilic surface: 129.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.