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ENAMINE-ZINC02656125

 MMsINC code: MMs01279029
Type: Neutral
Formula: C24H21ClN2O3S
SMILES:   Clc1ccc(-n2c(C)c(cc2C)C(=O)CSCCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C24H21ClN2O3S/c1-15-13-21(16(2)27(15)18-9-7-17(25)8-10-18)22(28)14-31-12-11-26-23(29)19-5-3-4-6-20(19)24(26)30/h3-10,13H,11-12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.962 g/mol  logS: -6.54802  SlogP: 4.95964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318493  Sterimol/B1: 2.06299  Sterimol/B2: 3.62436  Sterimol/B3: 4.52659
  Sterimol/B4: 7.02251  Sterimol/L: 24.0565 
 
 Surface and Volume Properties
  Accessible surface: 744.157  Positive charged surface: 381.527  Negative charged surface: 362.631  Volume: 416
  Hydrophobic surface: 601.437  Hydrophilic surface: 142.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.