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PUBCHEM-ZINC06015120

 MMsINC code: MMs03489542
Type: Ionized
Formula: C23H33N4O4S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC[NH+]1CCOCC1)NCC(C)C
InChI:   InChI=1/C23H32N4O4S/c1-16(2)14-24-23(32)27(4-3-26-5-7-29-8-6-26)15-18-11-17-12-20-21(31-10-9-30-20)13-19(17)25-22(18)28/h11-13,16H,3-10,14-15H2,1-2H3,(H,24,32)(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.607 g/mol  logS: -4.73149  SlogP: 0.5409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887574  Sterimol/B1: 3.05898  Sterimol/B2: 3.26705  Sterimol/B3: 4.83578
  Sterimol/B4: 11.79  Sterimol/L: 16.3837 
 
 Surface and Volume Properties
  Accessible surface: 718.928  Positive charged surface: 549.821  Negative charged surface: 169.107  Volume: 444.625
  Hydrophobic surface: 542.961  Hydrophilic surface: 175.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03489541
PUBCHEM-ZINC06015120