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PUBCHEM-ZINC00422902

 MMsINC code: MMs02681087
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1c2c(N=C3N(C=CC=C3C(=O)NC3CCCCC3)C2=O)cc1
InChI:   InChI=1/C17H17N3O2S/c21-16(18-11-5-2-1-3-6-11)12-7-4-9-20-15(12)19-13-8-10-23-14(13)17(20)22/h4,7-11H,1-3,5-6H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.47266  SlogP: 3.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546458  Sterimol/B1: 2.45023  Sterimol/B2: 3.27529  Sterimol/B3: 3.48109
  Sterimol/B4: 9.57266  Sterimol/L: 14.5446 
 
 Surface and Volume Properties
  Accessible surface: 531.215  Positive charged surface: 299.091  Negative charged surface: 232.124  Volume: 296.5
  Hydrophobic surface: 449.51  Hydrophilic surface: 81.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.