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CHEMDIV-ZINC05022401

MMsINC code: MMs00979471

Type: Ionized
Formula: C21H27N4O2S+
SMILES:   s1c-2c(cc1C(=O)NCCC[NH+]1CCN(CC1)C)C(=O)N(c1c-2cccc1)C
InChI:   InChI=1/C21H26N4O2S/c1-23-10-12-25(13-11-23)9-5-8-22-20(26)18-14-16-19(28-18)15-6-3-4-7-17(15)24(2)21(16)27/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -4.07336  SlogP: 0.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462612  Sterimol/B1: 2.45163  Sterimol/B2: 4.08781  Sterimol/B3: 4.21994
  Sterimol/B4: 7.33706  Sterimol/L: 21.0103 
 
 Surface and Volume Properties
  Accessible surface: 691.122  Positive charged surface: 509.02  Negative charged surface: 182.102  Volume: 389.5
  Hydrophobic surface: 579.356  Hydrophilic surface: 111.766
 
 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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MMs00979470
CHEMDIV-ZINC05022401