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CHEMDIV-ZINC04900761

 MMsINC code: MMs00962023
Type: Ionized
Formula: C24H26N3O2S+
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCCC[NH+](Cc1ccccc1)C
InChI:   InChI=1/C24H25N3O2S/c1-27(16-17-7-4-3-5-8-17)12-6-11-25-23(28)22-15-19-13-18-14-20(29-2)9-10-21(18)26-24(19)30-22/h3-5,7-10,13-15H,6,11-12,16H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -6.43095  SlogP: 3.5593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349195  Sterimol/B1: 2.1447  Sterimol/B2: 4.24516  Sterimol/B3: 5.75982
  Sterimol/B4: 6.39563  Sterimol/L: 24.3085 
 
 Surface and Volume Properties
  Accessible surface: 755.422  Positive charged surface: 487.921  Negative charged surface: 256.155  Volume: 415
  Hydrophobic surface: 637.404  Hydrophilic surface: 118.018
 
 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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Parent related molecule:


MMs00962022
CHEMDIV-ZINC04900761