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ENAMINE-ZINC02621980

 MMsINC code: MMs01255978
Type: Neutral
Formula: C23H19ClN6O2S
SMILES:   Clc1cccc(-n2c(nnc2SCC(=O)Nc2ccc(cc2)C(=O)N)-c2ccncc2)c1C
InChI:   InChI=1/C23H19ClN6O2S/c1-14-18(24)3-2-4-19(14)30-22(16-9-11-26-12-10-16)28-29-23(30)33-13-20(31)27-17-7-5-15(6-8-17)21(25)32/h2-12H,13H2,1H3,(H2,25,32)(H,27,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.964 g/mol  logS: -7.89522  SlogP: 4.12082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411101  Sterimol/B1: 2.1139  Sterimol/B2: 4.94242  Sterimol/B3: 6.16931
  Sterimol/B4: 6.46745  Sterimol/L: 21.2338 
 
 Surface and Volume Properties
  Accessible surface: 730.648  Positive charged surface: 407.828  Negative charged surface: 322.82  Volume: 422.5
  Hydrophobic surface: 509.799  Hydrophilic surface: 220.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.