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PUBCHEM-ZINC03783566

 MMsINC code: MMs03076001
Type: Neutral
Formula: C22H24ClN3O2S
SMILES:   Clc1ccc(cc1)CCC1(OC(CO1)CSc1ccc(N)cc1)Cn1ccnc1
InChI:   InChI=1/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=88.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.972 g/mol  logS: -5.67524  SlogP: 4.92187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669288  Sterimol/B1: 2.65848  Sterimol/B2: 4.99043  Sterimol/B3: 5.43221
  Sterimol/B4: 7.94896  Sterimol/L: 20.5055 
 
 Surface and Volume Properties
  Accessible surface: 717.492  Positive charged surface: 429.004  Negative charged surface: 288.488  Volume: 401.875
  Hydrophobic surface: 585.908  Hydrophilic surface: 131.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.