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CHEMDIV-ZINC04901171

MMsINC code: MMs00962123

Type: Ionized
Formula: C20H26N3O2S+
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCC[NH+](CCCC)C
InChI:   InChI=1/C20H25N3O2S/c1-4-5-9-23(2)10-8-21-19(24)18-13-15-11-14-12-16(25-3)6-7-17(14)22-20(15)26-18/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.7306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -5.50548  SlogP: 2.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143965  Sterimol/B1: 2.27247  Sterimol/B2: 3.19072  Sterimol/B3: 3.24959
  Sterimol/B4: 6.44191  Sterimol/L: 23.7814 
 
 Surface and Volume Properties
  Accessible surface: 691.08  Positive charged surface: 481.145  Negative charged surface: 199.408  Volume: 367.625
  Hydrophobic surface: 548.288  Hydrophilic surface: 142.792
 
 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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MMs00962122
CHEMDIV-ZINC04901171