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COMGENEX-ZINC06802005

 MMsINC code: MMs01211434
Type: Neutral
Formula: C22H29N5O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCC)c1nc(cc(n1)N1CCN(CC1)C(=O)C)CC
InChI:   InChI=1/C22H29N5O2S/c1-4-19-14-20(27-12-10-26(11-13-27)16(3)28)25-22(24-19)30-15-17-6-8-18(9-7-17)21(29)23-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -5.12873  SlogP: 3.01587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385591  Sterimol/B1: 2.56203  Sterimol/B2: 3.2354  Sterimol/B3: 5.0697
  Sterimol/B4: 10.5538  Sterimol/L: 23.0775 
 
 Surface and Volume Properties
  Accessible surface: 757.045  Positive charged surface: 515.337  Negative charged surface: 241.708  Volume: 417.25
  Hydrophobic surface: 560.153  Hydrophilic surface: 196.892
 
 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.