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CHEMDIV-ZINC06876788

MMsINC code: MMs01051880

Type: Neutral
Formula: C20H25N5O2S
SMILES:   S1c2nc(cn2N=C1N1CCC(CC1)C(=O)NCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C20H25N5O2S/c1-3-10-21-18(26)15-8-11-24(12-9-15)20-23-25-13-17(22-19(25)28-20)14-4-6-16(27-2)7-5-14/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -4.84458  SlogP: 3.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205051  Sterimol/B1: 2.25423  Sterimol/B2: 2.48994  Sterimol/B3: 4.70148
  Sterimol/B4: 7.11699  Sterimol/L: 24.1024 
 
 Surface and Volume Properties
  Accessible surface: 702.251  Positive charged surface: 485.599  Negative charged surface: 216.653  Volume: 379.875
  Hydrophobic surface: 545.528  Hydrophilic surface: 156.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.