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COMGENEX-ZINC04919917

 MMsINC code: MMs01168850
Type: Neutral
Formula: C24H35N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCCC)CCCCC)C
InChI:   InChI=1/C24H35N3O2S/c1-4-6-8-9-11-20-12-14-21(15-13-20)23(29)27(16-10-7-5-2)18-22(28)26-24-25-17-19(3)30-24/h12-15,17H,4-11,16,18H2,1-3H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=80.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.629 g/mol  logS: -7.81565  SlogP: 5.84539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793737  Sterimol/B1: 2.14924  Sterimol/B2: 4.06315  Sterimol/B3: 6.36277
  Sterimol/B4: 11.4912  Sterimol/L: 21.0083 
 
 Surface and Volume Properties
  Accessible surface: 820.864  Positive charged surface: 567.201  Negative charged surface: 253.663  Volume: 443
  Hydrophobic surface: 692.322  Hydrophilic surface: 128.542
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.