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COMGENEX-ZINC06775308

 MMsINC code: MMs01207455
Type: Neutral
Formula: C21H30N4O3S
SMILES:   S(Cc1oc(cc1)C(=O)NCCOC)c1nc(cc(n1)N(C)C1CCCCC1)C
InChI:   InChI=1/C21H30N4O3S/c1-15-13-19(25(2)16-7-5-4-6-8-16)24-21(23-15)29-14-17-9-10-18(28-17)20(26)22-11-12-27-3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -5.89524  SlogP: 4.08182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104587  Sterimol/B1: 2.15353  Sterimol/B2: 2.48405  Sterimol/B3: 7.3896
  Sterimol/B4: 9.94801  Sterimol/L: 18.5624 
 
 Surface and Volume Properties
  Accessible surface: 774.306  Positive charged surface: 578.473  Negative charged surface: 195.834  Volume: 410.5
  Hydrophobic surface: 649.296  Hydrophilic surface: 125.01
 
 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.