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PUBCHEM-ZINC05041625

 MMsINC code: MMs03191798
Type: Neutral
Formula: C17H21N5O3S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NC(C)C2OCCC2)cc1
InChI:   InChI=1/C17H21N5O3S2/c1-12(15-4-2-11-25-15)20-17(26)21-13-5-7-14(8-6-13)27(23,24)22-16-18-9-3-10-19-16/h3,5-10,12,15H,2,4,11H2,1H3,(H,18,19,22)(H2,20,21,26)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.519 g/mol  logS: -4.8335  SlogP: 2.1313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575938  Sterimol/B1: 2.30908  Sterimol/B2: 3.29873  Sterimol/B3: 5.23358
  Sterimol/B4: 6.93048  Sterimol/L: 18.36 
 
 Surface and Volume Properties
  Accessible surface: 643.884  Positive charged surface: 419.708  Negative charged surface: 224.176  Volume: 353.875
  Hydrophobic surface: 437.307  Hydrophilic surface: 206.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.