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PUBCHEM-ZINC02638339

 MMsINC code: MMs02908068
Type: Neutral
Formula: C25H28ClN3O3S
SMILES:   Clc1cc(-n2c(C)c(cc2C)C(=O)NS(=O)(=O)c2ccc(cc2)C)c(N2CCCCC2)c
c1
InChI:   InChI=1/C25H28ClN3O3S/c1-17-7-10-21(11-8-17)33(31,32)27-25(30)22-15-18(2)29(19(22)3)24-16-20(26)9-12-23(24)28-13-5-4-6-14-28/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=106.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.036 g/mol  logS: -6.2556  SlogP: 5.16496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128256  Sterimol/B1: 3.53468  Sterimol/B2: 6.01737  Sterimol/B3: 6.14805
  Sterimol/B4: 6.90921  Sterimol/L: 17.7061 
 
 Surface and Volume Properties
  Accessible surface: 740.625  Positive charged surface: 409.559  Negative charged surface: 331.066  Volume: 449
  Hydrophobic surface: 638.471  Hydrophilic surface: 102.154
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.