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CHEMDIV-ZINC04939084

 MMsINC code: MMs00971708
Type: Ionized
Formula: C22H29N4O2S+
SMILES:   s1c-2c(cc1C(=O)NCCC[NH+]1CCN(CC1)C)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C22H28N4O2S/c1-3-26-18-8-5-4-7-16(18)20-17(22(26)28)15-19(29-20)21(27)23-9-6-10-25-13-11-24(2)12-14-25/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -4.40057  SlogP: 1.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04318  Sterimol/B1: 2.56634  Sterimol/B2: 3.45289  Sterimol/B3: 4.94145
  Sterimol/B4: 7.53763  Sterimol/L: 21.4423 
 
 Surface and Volume Properties
  Accessible surface: 722.957  Positive charged surface: 521.792  Negative charged surface: 201.165  Volume: 406.5
  Hydrophobic surface: 594.792  Hydrophilic surface: 128.165
 
 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:


MMs00971707
CHEMDIV-ZINC04939084