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CHEMDIV-ZINC02313763

 MMsINC code: MMs00873715
Type: Neutral
Formula: C18H20N6OS
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)N1CCN(CC1)c1ncccn1)C)C
InChI:   InChI=1/C18H20N6OS/c1-11-10-12(2)22-16-13(11)14(19)15(26-16)17(25)23-6-8-24(9-7-23)18-20-4-3-5-21-18/h3-5,10H,6-9,19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.465 g/mol  logS: -4.46811  SlogP: 2.24774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952758  Sterimol/B1: 2.21947  Sterimol/B2: 3.71179  Sterimol/B3: 6.07157
  Sterimol/B4: 6.31007  Sterimol/L: 17.9565 
 
 Surface and Volume Properties
  Accessible surface: 606.919  Positive charged surface: 429.462  Negative charged surface: 171.663  Volume: 338
  Hydrophobic surface: 491.198  Hydrophilic surface: 115.721
 
 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.