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COMGENEX-ZINC04717526

 MMsINC code: MMs01154933
Type: Neutral
Formula: C22H30N4O2S
SMILES:   S1CCCN2C1=NC(C)=C(C(=O)N(C)C)C2c1cc(NC(=O)C(C)(C)C)ccc1
InChI:   InChI=1/C22H30N4O2S/c1-14-17(19(27)25(5)6)18(26-11-8-12-29-21(26)23-14)15-9-7-10-16(13-15)24-20(28)22(2,3)4/h7,9-10,13,18H,8,11-12H2,1-6H3,(H,24,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -4.53674  SlogP: 3.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124921  Sterimol/B1: 2.42534  Sterimol/B2: 4.82732  Sterimol/B3: 6.00571
  Sterimol/B4: 8.1415  Sterimol/L: 15.7136 
 
 Surface and Volume Properties
  Accessible surface: 686.094  Positive charged surface: 482.811  Negative charged surface: 203.284  Volume: 408
  Hydrophobic surface: 535.95  Hydrophilic surface: 150.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.