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ENAMINE-ZINC03475933

 MMsINC code: MMs01463556
Type: Neutral
Formula: C22H22N4O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N\N=C\c1cccnc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O3S/c1-17-5-11-21(12-6-17)30(28,29)26(2)16-18-7-9-20(10-8-18)22(27)25-24-15-19-4-3-13-23-14-19/h3-15H,16H2,1-2H3,(H,25,27)/b24-15+

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Potential Energy
Epot(MMFF94)=98.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -4.43539  SlogP: 3.24102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221404  Sterimol/B1: 2.90595  Sterimol/B2: 2.97663  Sterimol/B3: 4.48268
  Sterimol/B4: 6.25086  Sterimol/L: 24.2084 
 
 Surface and Volume Properties
  Accessible surface: 714.134  Positive charged surface: 447.073  Negative charged surface: 267.061  Volume: 395.625
  Hydrophobic surface: 569.299  Hydrophilic surface: 144.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.