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PUBCHEM-ZINC02740228

 MMsINC code: MMs02914376
Type: Neutral
Formula: C23H23Cl2N3O3S
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1sc2CC(CCc2c1C(=O)N)CCC
InChI:   InChI=1/C23H23Cl2N3O3S/c1-3-5-12-8-9-13-16(10-12)32-23(18(13)21(26)29)27-22(30)17-11(2)31-28-20(17)19-14(24)6-4-7-15(19)25/h4,6-7,12H,3,5,8-10H2,1-2H3,(H2,26,29)(H,27,30)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.427 g/mol  logS: -9.02997  SlogP: 6.27446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148577  Sterimol/B1: 3.12423  Sterimol/B2: 5.99256  Sterimol/B3: 6.34414
  Sterimol/B4: 7.32558  Sterimol/L: 18.2156 
 
 Surface and Volume Properties
  Accessible surface: 740.903  Positive charged surface: 398.962  Negative charged surface: 341.941  Volume: 426.75
  Hydrophobic surface: 592.995  Hydrophilic surface: 147.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.