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PUBCHEM-ZINC06193100

 MMsINC code: MMs03593153
Type: Neutral
Formula: C26H39N5O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCN1CCOCC1)NCCCN(CC)CC
InChI:   InChI=1/C26H39N5O4S/c1-3-29(4-2)7-5-6-27-26(36)31(9-8-30-10-12-33-13-11-30)19-21-16-20-17-23-24(35-15-14-34-23)18-22(20)28-25(21)32/h16-18H,3-15,19H2,1-2H3,(H,27,36)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.695 g/mol  logS: -4.77921  SlogP: 2.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117955  Sterimol/B1: 4.25177  Sterimol/B2: 5.53539  Sterimol/B3: 5.88303
  Sterimol/B4: 7.7836  Sterimol/L: 20.2994 
 
 Surface and Volume Properties
  Accessible surface: 838.835  Positive charged surface: 655.821  Negative charged surface: 183.014  Volume: 499.5
  Hydrophobic surface: 661.406  Hydrophilic surface: 177.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03593154
PUBCHEM-ZINC06193100