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CHEMSTAR-ZINC04553409

 MMsINC code: MMs01117305
Type: Ionized
Formula: C23H32N3O3S+
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)C[NH+](CCC)CCC
InChI:   InChI=1/C23H31N3O3S/c1-4-13-26(14-5-2)15-20(27)25-23-21(18-7-6-8-19(18)30-23)22(28)24-16-9-11-17(29-3)12-10-16/h9-12H,4-8,13-15H2,1-3H3,(H,24,28)(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.593 g/mol  logS: -5.0774  SlogP: 3.14104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093312  Sterimol/B1: 2.50621  Sterimol/B2: 3.85203  Sterimol/B3: 8.28804
  Sterimol/B4: 9.66617  Sterimol/L: 19.1171 
 
 Surface and Volume Properties
  Accessible surface: 778.561  Positive charged surface: 562.907  Negative charged surface: 215.653  Volume: 430.875
  Hydrophobic surface: 663.281  Hydrophilic surface: 115.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01117304
CHEMSTAR-ZINC04553409