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COMGENEX-ZINC04424758

 MMsINC code: MMs01139158
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)COCc1ccccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N4O3S/c1-14-8-10-17(11-9-14)20-24-25-21(29-20)23-19(27)15(2)22-18(26)13-28-12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,22,26)(H,23,25,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=98.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -7.09508  SlogP: 3.43992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199157  Sterimol/B1: 3.04143  Sterimol/B2: 3.71408  Sterimol/B3: 3.74445
  Sterimol/B4: 5.58228  Sterimol/L: 25.4231 
 
 Surface and Volume Properties
  Accessible surface: 741.992  Positive charged surface: 416.633  Negative charged surface: 325.358  Volume: 388.625
  Hydrophobic surface: 573.308  Hydrophilic surface: 168.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.