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OTAVA-ZINC01942396

 MMsINC code: MMs02571706
Type: Ionized
Formula: C21H25N4O2S+
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CC[NH+](CC1)C)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H24N4O2S/c1-14-4-5-16(10-15(14)2)17-12-28-20-19(17)21(27)25(13-22-20)11-18(26)24-8-6-23(3)7-9-24/h4-5,10,12-13H,6-9,11H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -5.40989  SlogP: 1.50444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067241  Sterimol/B1: 2.0852  Sterimol/B2: 3.33987  Sterimol/B3: 4.04852
  Sterimol/B4: 10.2112  Sterimol/L: 17.6506 
 
 Surface and Volume Properties
  Accessible surface: 678.101  Positive charged surface: 469.581  Negative charged surface: 208.521  Volume: 382.75
  Hydrophobic surface: 542.131  Hydrophilic surface: 135.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02571705
OTAVA-ZINC01942396