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PUBCHEM-ZINC06149758

 MMsINC code: MMs03566019
Type: Neutral
Formula: C23H32N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCN1CCOCC1)NCCCC
InChI:   InChI=1/C23H32N4O4S/c1-2-3-4-24-23(32)27(6-5-26-7-9-29-10-8-26)16-18-13-17-14-20-21(31-12-11-30-20)15-19(17)25-22(18)28/h13-15H,2-12,16H2,1H3,(H,24,32)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.599 g/mol  logS: -5.06933  SlogP: 2.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153823  Sterimol/B1: 2.46462  Sterimol/B2: 2.55396  Sterimol/B3: 7.07163
  Sterimol/B4: 10.6433  Sterimol/L: 17.801 
 
 Surface and Volume Properties
  Accessible surface: 738.148  Positive charged surface: 567.446  Negative charged surface: 170.702  Volume: 437.375
  Hydrophobic surface: 581.657  Hydrophilic surface: 156.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03566020
PUBCHEM-ZINC06149758