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CHEMDIV-ZINC06901488

 MMsINC code: MMs01059322
Type: Ionized
Formula: C20H31N4O3S+
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc2c(n(cc2)CC(=O)NCC[NH+](C)C)cc1
InChI:   InChI=1/C20H30N4O3S/c1-22(2)14-10-21-20(25)16-23-13-9-17-15-18(7-8-19(17)23)28(26,27)24-11-5-3-4-6-12-24/h7-9,13,15H,3-6,10-12,14,16H2,1-2H3,(H,21,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -2.48434  SlogP: 0.7331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460553  Sterimol/B1: 2.6371  Sterimol/B2: 3.19929  Sterimol/B3: 5.34337
  Sterimol/B4: 7.38805  Sterimol/L: 20.4863 
 
 Surface and Volume Properties
  Accessible surface: 702.685  Positive charged surface: 522.506  Negative charged surface: 175.716  Volume: 399.375
  Hydrophobic surface: 525.462  Hydrophilic surface: 177.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01059321
CHEMDIV-ZINC06901488