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ENAMINE-ZINC02641057

 MMsINC code: MMs01269066
Type: Neutral
Formula: C19H21N4O3S2+
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CSc1[nH+]c2c([nH]1)cc(OC)cc2
InChI:   InChI=1/C19H20N4O3S2/c1-26-10-6-7-12-13(8-10)22-19(21-12)27-9-15(24)23-18-16(17(20)25)11-4-2-3-5-14(11)28-18/h6-8H,2-5,9H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -6.75608  SlogP: 2.76054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140037  Sterimol/B1: 2.55287  Sterimol/B2: 2.60532  Sterimol/B3: 3.46555
  Sterimol/B4: 8.33043  Sterimol/L: 18.6473 
 
 Surface and Volume Properties
  Accessible surface: 663.936  Positive charged surface: 457.954  Negative charged surface: 205.982  Volume: 367.5
  Hydrophobic surface: 452.625  Hydrophilic surface: 211.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01269067
ENAMINE-ZINC02641057