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COMGENEX-ZINC00690187

 MMsINC code: MMs01124137
Type: Neutral
Formula: C21H32N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)NC(CC)C
InChI:   InChI=1/C21H32N4O3S/c1-3-14(2)22-18(26)11-16-13-29-21(23-16)24-19(27)12-25(17-9-10-17)20(28)15-7-5-4-6-8-15/h13-15,17H,3-12H2,1-2H3,(H,22,26)(H,23,24,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.578 g/mol  logS: -4.74853  SlogP: 3.11007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486054  Sterimol/B1: 3.4024  Sterimol/B2: 4.49167  Sterimol/B3: 5.17584
  Sterimol/B4: 6.99743  Sterimol/L: 21.7612 
 
 Surface and Volume Properties
  Accessible surface: 736.984  Positive charged surface: 515.414  Negative charged surface: 221.57  Volume: 411.625
  Hydrophobic surface: 550.847  Hydrophilic surface: 186.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.