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PUBCHEM-ZINC06198569

 MMsINC code: MMs03606454
Type: Ionized
Formula: C22H31N4O4S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CC[NH+](C)C)NCC1OCCC1
InChI:   InChI=1/C22H30N4O4S/c1-25(2)5-6-26(22(31)23-13-17-4-3-7-28-17)14-16-10-15-11-19-20(30-9-8-29-19)12-18(15)24-21(16)27/h10-12,17H,3-9,13-14H2,1-2H3,(H,23,31)(H,24,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.58 g/mol  logS: -4.40428  SlogP: 0.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100413  Sterimol/B1: 2.31304  Sterimol/B2: 3.72289  Sterimol/B3: 6.16947
  Sterimol/B4: 9.68386  Sterimol/L: 17.4019 
 
 Surface and Volume Properties
  Accessible surface: 725.238  Positive charged surface: 557.641  Negative charged surface: 167.597  Volume: 430.5
  Hydrophobic surface: 526.399  Hydrophilic surface: 198.839
 
 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: 1
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Parent related molecule:


MMs03606453
PUBCHEM-ZINC06198569