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COMGENEX-ZINC06833101

 MMsINC code: MMs01212379
Type: Ionized
Formula: C21H33N4O2S+
SMILES:   S1C(C)C(=O)N(CC[NH+]2CCN(CC2)C(=O)NC(C)C)C1c1ccccc1C
InChI:   InChI=1/C21H32N4O2S/c1-15(2)22-21(27)24-12-9-23(10-13-24)11-14-25-19(26)17(4)28-20(25)18-8-6-5-7-16(18)3/h5-8,15,17,20H,9-14H2,1-4H3,(H,22,27)/p+1/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.587 g/mol  logS: -3.83216  SlogP: 1.37152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096826  Sterimol/B1: 1.97578  Sterimol/B2: 3.22611  Sterimol/B3: 6.83239
  Sterimol/B4: 8.33694  Sterimol/L: 18.9831 
 
 Surface and Volume Properties
  Accessible surface: 712.724  Positive charged surface: 498.839  Negative charged surface: 213.885  Volume: 413.625
  Hydrophobic surface: 537.154  Hydrophilic surface: 175.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01212378
COMGENEX-ZINC06833101