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COMGENEX-ZINC04874097

 MMsINC code: MMs01164594
Type: Neutral
Formula: C18H29N3O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCC1)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C18H29N3O4S/c1-24-10-4-8-19-17(22)15-13-26-16(20-15)12-21(9-5-11-25-2)18(23)14-6-3-7-14/h13-14H,3-12H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.513 g/mol  logS: -1.93842  SlogP: 2.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319773  Sterimol/B1: 3.26902  Sterimol/B2: 3.88143  Sterimol/B3: 4.51434
  Sterimol/B4: 7.89377  Sterimol/L: 21.2832 
 
 Surface and Volume Properties
  Accessible surface: 706.668  Positive charged surface: 436.129  Negative charged surface: 127.818  Volume: 376
  Hydrophobic surface: 618.26  Hydrophilic surface: 88.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.