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CHEMBRIDGE-ZINC04656021

 MMsINC code: MMs00774629
Type: Neutral
Formula: C22H25N5O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1nnc(n1C)CNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H25N5O2S/c1-15-9-11-18(12-10-15)21(29)23-13-19-25-26-22(27(19)3)30-14-20(28)24-16(2)17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3,(H,23,29)(H,24,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=65.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -5.98798  SlogP: 3.74412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389212  Sterimol/B1: 2.1672  Sterimol/B2: 3.64454  Sterimol/B3: 4.79107
  Sterimol/B4: 7.68876  Sterimol/L: 23.6068 
 
 Surface and Volume Properties
  Accessible surface: 758.739  Positive charged surface: 449.996  Negative charged surface: 308.743  Volume: 407.5
  Hydrophobic surface: 580.852  Hydrophilic surface: 177.887
 
 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.