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CHEMDIV-ZINC06876799

 MMsINC code: MMs01051891
Type: Neutral
Formula: C20H25N5O2S
SMILES:   S1c2nc(cn2N=C1N1CC(CCC1)C(=O)NCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C20H25N5O2S/c1-3-10-21-18(26)15-5-4-11-24(12-15)20-23-25-13-17(22-19(25)28-20)14-6-8-16(27-2)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,21,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.32 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: 0.0122605  Sterimol/B1: 2.56554  Sterimol/B2: 3.03893  Sterimol/B3: 3.12424
  Sterimol/B4: 9.67761  Sterimol/L: 22.5221 
 
 Surface and Volume Properties
  Accessible surface: 698.211  Positive charged surface: 480.948  Negative charged surface: 217.263  Volume: 379.125
  Hydrophobic surface: 547.474  Hydrophilic surface: 150.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.