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COMGENEX-ZINC04752468

 MMsINC code: MMs01157201
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c(nnc1NC(=O)CCNC(=O)COCc1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C21H22N4O3S/c1-15-6-5-9-17(12-15)20-24-25-21(29-20)23-18(26)10-11-22-19(27)14-28-13-16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3,(H,22,27)(H,23,25,26)

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Potential Energy
Epot(MMFF94)=83.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -6.64979  SlogP: 3.44152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120671  Sterimol/B1: 2.13957  Sterimol/B2: 3.61591  Sterimol/B3: 3.61887
  Sterimol/B4: 6.94238  Sterimol/L: 25.0853 
 
 Surface and Volume Properties
  Accessible surface: 747.957  Positive charged surface: 445.131  Negative charged surface: 302.826  Volume: 388
  Hydrophobic surface: 583.49  Hydrophilic surface: 164.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.