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OTAVA-ZINC01942389

 MMsINC code: MMs02571692
Type: Ionized
Formula: C17H23N4O2S+
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CC[NH+](CC1)C)C2=O
InChI:   InChI=1/C17H22N4O2S/c1-19-6-8-20(9-7-19)14(22)10-21-11-18-16-15(17(21)23)12-4-2-3-5-13(12)24-16/h11H,2-10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -3.12448  SlogP: 0.09934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481952  Sterimol/B1: 3.53361  Sterimol/B2: 3.74369  Sterimol/B3: 3.75334
  Sterimol/B4: 5.81285  Sterimol/L: 18.0327 
 
 Surface and Volume Properties
  Accessible surface: 589.147  Positive charged surface: 460.51  Negative charged surface: 128.636  Volume: 327.25
  Hydrophobic surface: 449.694  Hydrophilic surface: 139.453
 
 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:


MMs02571691
OTAVA-ZINC01942389