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CHEMDIV-ZINC01076319

 MMsINC code: MMs00862264
Type: Neutral
Formula: C23H21Cl2N3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(cc2)Cc2ccncc2)ccc1Cl
InChI:   InChI=1/C23H21Cl2N3O3S/c24-20-8-7-19(15-21(20)25)32(30,31)28-13-1-2-22(28)23(29)27-18-5-3-16(4-6-18)14-17-9-11-26-12-10-17/h3-12,15,22H,1-2,13-14H2,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.411 g/mol  logS: -6.17407  SlogP: 4.77097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626439  Sterimol/B1: 3.23404  Sterimol/B2: 5.33134  Sterimol/B3: 5.46181
  Sterimol/B4: 5.8931  Sterimol/L: 21.016 
 
 Surface and Volume Properties
  Accessible surface: 741.242  Positive charged surface: 405.04  Negative charged surface: 336.202  Volume: 425.125
  Hydrophobic surface: 654.133  Hydrophilic surface: 87.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.