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CHEMDIV-ZINC04950804

 MMsINC code: MMs00972290
Type: Ionized
Formula: C20H24N3O2S+
SMILES:   s1c-2c(cc1C(=O)NCC1[NH+](CCC1)CC)C(=O)Nc1c-2cc(cc1)C
InChI:   InChI=1/C20H23N3O2S/c1-3-23-8-4-5-13(23)11-21-20(25)17-10-15-18(26-17)14-9-12(2)6-7-16(14)22-19(15)24/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,21,25)(H,22,24)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -5.28436  SlogP: 2.08622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291665  Sterimol/B1: 2.96158  Sterimol/B2: 3.31384  Sterimol/B3: 3.96742
  Sterimol/B4: 7.95961  Sterimol/L: 18.4723 
 
 Surface and Volume Properties
  Accessible surface: 640.854  Positive charged surface: 411.413  Negative charged surface: 229.44  Volume: 358.875
  Hydrophobic surface: 491.728  Hydrophilic surface: 149.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00972289
CHEMDIV-ZINC04950804