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IBS-ZINC04794172

 MMsINC code: MMs01893962
Type: Neutral
Formula: C19H19N3O2S3
SMILES:   S\1SC2=C(c3cc(ccc3NC2(C)C)C)/C/1=N/c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C19H19N3O2S3/c1-11-4-9-15-14(10-11)16-17(19(2,3)22-15)25-26-18(16)21-12-5-7-13(8-6-12)27(20,23)24/h4-10,22H,1-3H3,(H2,20,23,24)/b21-18-

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Potential Energy
Epot(MMFF94)=87.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.578 g/mol  logS: -7.79011  SlogP: 4.68282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05018  Sterimol/B1: 2.28524  Sterimol/B2: 3.13174  Sterimol/B3: 3.52818
  Sterimol/B4: 9.76204  Sterimol/L: 16.4497 
 
 Surface and Volume Properties
  Accessible surface: 626.867  Positive charged surface: 323.274  Negative charged surface: 303.594  Volume: 361.125
  Hydrophobic surface: 437.408  Hydrophilic surface: 189.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01893963
IBS-ZINC04794172