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PUBCHEM-ZINC06193381

 MMsINC code: MMs03593670
Type: Ionized
Formula: C24H35N4O4S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC[NH+](CC)CC)NCC1OCCC1
InChI:   InChI=1/C24H34N4O4S/c1-3-27(4-2)7-8-28(24(33)25-15-19-6-5-9-30-19)16-18-12-17-13-21-22(32-11-10-31-21)14-20(17)26-23(18)29/h12-14,19H,3-11,15-16H2,1-2H3,(H,25,33)(H,26,29)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.634 g/mol  logS: -5.0587  SlogP: 1.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782343  Sterimol/B1: 2.23892  Sterimol/B2: 2.41571  Sterimol/B3: 6.18946
  Sterimol/B4: 10.3762  Sterimol/L: 18.9666 
 
 Surface and Volume Properties
  Accessible surface: 762.078  Positive charged surface: 575.211  Negative charged surface: 186.867  Volume: 464.75
  Hydrophobic surface: 583.554  Hydrophilic surface: 178.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03593669
PUBCHEM-ZINC06193381