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COMGENEX-ZINC00698538

 MMsINC code: MMs01125037
Type: Neutral
Formula: C21H32N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)CC(C)C)CC(=O)NC1CC1
InChI:   InChI=1/C21H32N4O3S/c1-14(2)11-25(20(28)15-6-4-3-5-7-15)12-19(27)24-21-23-17(13-29-21)10-18(26)22-16-8-9-16/h13-16H,3-12H2,1-2H3,(H,22,26)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=82.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.578 g/mol  logS: -4.62309  SlogP: 2.96757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807067  Sterimol/B1: 2.41478  Sterimol/B2: 4.40064  Sterimol/B3: 5.27082
  Sterimol/B4: 9.97258  Sterimol/L: 19.3302 
 
 Surface and Volume Properties
  Accessible surface: 737.877  Positive charged surface: 509.935  Negative charged surface: 227.942  Volume: 413.25
  Hydrophobic surface: 537.962  Hydrophilic surface: 199.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.