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ENAMINE-ZINC03277901

 MMsINC code: MMs01346255
Type: Neutral
Formula: C18H16ClN3O2S2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc4CCCc4c23)ccc1OC
InChI:   InChI=1/C18H16ClN3O2S2/c1-24-13-6-5-10(7-12(13)19)22-15(23)8-25-17-16-11-3-2-4-14(11)26-18(16)21-9-20-17/h5-7,9H,2-4,8H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.93 g/mol  logS: -7.24002  SlogP: 4.57274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196287  Sterimol/B1: 2.54134  Sterimol/B2: 3.14217  Sterimol/B3: 4.08496
  Sterimol/B4: 8.23073  Sterimol/L: 18.7638 
 
 Surface and Volume Properties
  Accessible surface: 644.254  Positive charged surface: 397.602  Negative charged surface: 240.955  Volume: 347.5
  Hydrophobic surface: 506.653  Hydrophilic surface: 137.601
 
 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.