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PUBCHEM-ZINC06193395

 MMsINC code: MMs03593696
Type: Ionized
Formula: C25H39N5O4S+2
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CC[NH+](CC)CC)NCCC[NH+]1CCOC
C1
InChI:   InChI=1/C25H37N5O4S/c1-3-28(4-2)8-9-30(25(35)26-6-5-7-29-10-12-32-13-11-29)17-20-14-19-15-22-23(34-18-33-22)16-21(19)27-24(20)31/h14-16H,3-13,17-18H2,1-2H3,(H,26,35)(H,27,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.684 g/mol  logS: -4.43593  SlogP: -0.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10848  Sterimol/B1: 2.5594  Sterimol/B2: 4.57194  Sterimol/B3: 6.72538
  Sterimol/B4: 12.8949  Sterimol/L: 18.7687 
 
 Surface and Volume Properties
  Accessible surface: 825.514  Positive charged surface: 632.745  Negative charged surface: 192.769  Volume: 498
  Hydrophobic surface: 587.73  Hydrophilic surface: 237.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03593695
PUBCHEM-ZINC06193395