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COMGENEX-ZINC06696117

 MMsINC code: MMs01187846
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(Cc1oc(cc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C20H26N4O4S/c1-14-11-18(24-6-9-26-10-7-24)23-20(22-14)29-13-16-4-5-17(28-16)19(25)21-12-15-3-2-8-27-15/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,21,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -5.26796  SlogP: 2.68212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692353  Sterimol/B1: 2.35558  Sterimol/B2: 3.08599  Sterimol/B3: 7.38228
  Sterimol/B4: 7.73413  Sterimol/L: 20.5527 
 
 Surface and Volume Properties
  Accessible surface: 750.054  Positive charged surface: 552.158  Negative charged surface: 197.896  Volume: 389.375
  Hydrophobic surface: 593.981  Hydrophilic surface: 156.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.