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PUBCHEM-ZINC02857734

 MMsINC code: MMs02942110
Type: Neutral
Formula: C19H17N5O4S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2cc3OCCOc3cc2)cc1
InChI:   InChI=1/C19H17N5O4S2/c25-30(26,24-18-20-8-1-9-21-18)15-5-2-13(3-6-15)22-19(29)23-14-4-7-16-17(12-14)28-11-10-27-16/h1-9,12H,10-11H2,(H,20,21,24)(H2,22,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.508 g/mol  logS: -5.88473  SlogP: 2.8575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384266  Sterimol/B1: 2.46062  Sterimol/B2: 3.30269  Sterimol/B3: 3.74981
  Sterimol/B4: 7.39131  Sterimol/L: 21.1 
 
 Surface and Volume Properties
  Accessible surface: 667.703  Positive charged surface: 424.893  Negative charged surface: 242.81  Volume: 368.875
  Hydrophobic surface: 450.872  Hydrophilic surface: 216.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.