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CHEMDIV-ZINC04971736

 MMsINC code: MMs00976467
Type: Neutral
Formula: C20H17N3O3S
SMILES:   s1c2CCCCc2c2c1N=C1N(C=CC=C1C(=O)NCc1occc1)C2=O
InChI:   InChI=1/C20H17N3O3S/c24-18(21-11-12-5-4-10-26-12)14-7-3-9-23-17(14)22-19-16(20(23)25)13-6-1-2-8-15(13)27-19/h3-5,7,9-10H,1-2,6,8,11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.76814  SlogP: 3.74214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366213  Sterimol/B1: 2.56328  Sterimol/B2: 3.06515  Sterimol/B3: 3.51803
  Sterimol/B4: 11.0508  Sterimol/L: 14.3365 
 
 Surface and Volume Properties
  Accessible surface: 594.853  Positive charged surface: 355.985  Negative charged surface: 238.867  Volume: 338.375
  Hydrophobic surface: 495.833  Hydrophilic surface: 99.02
 
 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.