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CHEMDIV-ZINC03030661

 MMsINC code: MMs00905267
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1cc(ccc1NC(=O)CN1Sc2nc(cc(c2C1=O)C)C)C
InChI:   InChI=1/C17H16ClN3O2S/c1-9-4-5-13(12(18)6-9)20-14(22)8-21-17(23)15-10(2)7-11(3)19-16(15)24-21/h4-7H,8H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -5.75225  SlogP: 3.76186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743451  Sterimol/B1: 2.40508  Sterimol/B2: 3.85797  Sterimol/B3: 5.15718
  Sterimol/B4: 6.87565  Sterimol/L: 17.6887 
 
 Surface and Volume Properties
  Accessible surface: 604.327  Positive charged surface: 322.319  Negative charged surface: 282.008  Volume: 319.25
  Hydrophobic surface: 519.271  Hydrophilic surface: 85.056
 
 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.