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ENAMINE-ZINC03305394

 MMsINC code: MMs01360781
Type: Neutral
Formula: C19H19N5O2S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccccc2)cc1
InChI:   InChI=1/C19H19N5O2S2/c25-28(26,24-18-20-12-4-13-21-18)17-9-7-16(8-10-17)23-19(27)22-14-11-15-5-2-1-3-6-15/h1-10,12-13H,11,14H2,(H,20,21,24)(H2,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.526 g/mol  logS: -5.64064  SlogP: 2.80647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350857  Sterimol/B1: 3.73601  Sterimol/B2: 3.91204  Sterimol/B3: 4.68728
  Sterimol/B4: 5.24483  Sterimol/L: 21.4137 
 
 Surface and Volume Properties
  Accessible surface: 670.964  Positive charged surface: 394.114  Negative charged surface: 276.85  Volume: 366.25
  Hydrophobic surface: 468.091  Hydrophilic surface: 202.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.