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IFLAB-ZINC05241198

 MMsINC code: MMs02081089
Type: Ionized
Formula: C20H26N3O2S2+
SMILES:   s1c2c(CC[NH+](C2)CCC)c(C(=O)N)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C20H25N3O2S2/c1-3-9-23-10-8-15-16(12-23)27-20(17(15)18(21)24)22-19(25)13-6-5-7-14(11-13)26-4-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,21,24)(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.579 g/mol  logS: -5.63344  SlogP: 2.82867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191436  Sterimol/B1: 2.40103  Sterimol/B2: 3.16601  Sterimol/B3: 3.41755
  Sterimol/B4: 8.91588  Sterimol/L: 21.573 
 
 Surface and Volume Properties
  Accessible surface: 691.314  Positive charged surface: 459.534  Negative charged surface: 231.78  Volume: 386.25
  Hydrophobic surface: 471.504  Hydrophilic surface: 219.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02081088
IFLAB-ZINC05241198