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COMGENEX-ZINC04797434

 MMsINC code: MMs01162462
Type: Neutral
Formula: C21H29N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CC)c1ccccc1)CCCOCC)C
InChI:   InChI=1/C21H29N3O3S/c1-4-18(17-10-7-6-8-11-17)20(26)24(12-9-13-27-5-2)14-19(25)23-21-22-16(3)15-28-21/h6-8,10-11,15,18H,4-5,9,12-14H2,1-3H3,(H,22,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.1655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -4.65629  SlogP: 3.83902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108479  Sterimol/B1: 2.19346  Sterimol/B2: 4.81835  Sterimol/B3: 6.38377
  Sterimol/B4: 8.45533  Sterimol/L: 18.9253 
 
 Surface and Volume Properties
  Accessible surface: 712.818  Positive charged surface: 477.182  Negative charged surface: 235.635  Volume: 399.625
  Hydrophobic surface: 588.509  Hydrophilic surface: 124.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.