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CHEMBRIDGE-ZINC00715673

 MMsINC code: MMs00641811
Type: Ionized
Formula: C19H27N4O3S2+
SMILES:   s1c2N=C(SCC(=O)NCC[NH+]3CCOCC3)N(CC=C)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H26N4O3S2/c1-4-6-23-18(25)16-13(2)14(3)28-17(16)21-19(23)27-12-15(24)20-5-7-22-8-10-26-11-9-22/h4H,1,5-12H2,2-3H3,(H,20,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.582 g/mol  logS: -4.40595  SlogP: 0.75874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245869  Sterimol/B1: 3.44856  Sterimol/B2: 3.63142  Sterimol/B3: 5.57606
  Sterimol/B4: 6.63953  Sterimol/L: 20.411 
 
 Surface and Volume Properties
  Accessible surface: 717.898  Positive charged surface: 504.094  Negative charged surface: 213.805  Volume: 398.625
  Hydrophobic surface: 530.021  Hydrophilic surface: 187.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00641810
CHEMBRIDGE-ZINC00715673