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COMGENEX-ZINC04490206

 MMsINC code: MMs01141595
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C(C)(C)C)CCCCC)C
InChI:   InChI=1/C16H27N3O2S/c1-6-7-8-9-19(14(21)16(3,4)5)11-13(20)18-15-17-10-12(2)22-15/h10H,6-9,11H2,1-5H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -3.6104  SlogP: 3.45492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730059  Sterimol/B1: 2.46418  Sterimol/B2: 3.43723  Sterimol/B3: 3.8402
  Sterimol/B4: 9.07173  Sterimol/L: 18.1592 
 
 Surface and Volume Properties
  Accessible surface: 609.144  Positive charged surface: 422.391  Negative charged surface: 186.753  Volume: 328.25
  Hydrophobic surface: 472.519  Hydrophilic surface: 136.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.