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CHEMDIV-ZINC02959327

 MMsINC code: MMs00898487
Type: Neutral
Formula: C24H26ClN3O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCC(CC1)Cc1ccccc
1
InChI:   InChI=1/C24H26ClN3O3S2/c25-19-7-6-18(13-20(19)26-24-27-21-14-33(30,31)15-22(21)32-24)23(29)28-10-8-17(9-11-28)12-16-4-2-1-3-5-16/h1-7,13,17,21-22H,8-12,14-15H2,(H,26,27)/t21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=121.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.075 g/mol  logS: -6.68439  SlogP: 4.11517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141658  Sterimol/B1: 3.0855  Sterimol/B2: 3.96642  Sterimol/B3: 7.38907
  Sterimol/B4: 7.67669  Sterimol/L: 18.8528 
 
 Surface and Volume Properties
  Accessible surface: 748.206  Positive charged surface: 411.873  Negative charged surface: 336.333  Volume: 440.875
  Hydrophobic surface: 579.776  Hydrophilic surface: 168.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.