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NIH-ZINC04110569

 MMsINC code: MMs02532197
Type: Neutral
Formula: C25H24ClN3O3S
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)N1CCC(CC1)C(=O)NCc1occc1
InChI:   InChI=1/C25H24ClN3O3S/c26-19-5-3-17(4-6-19)16-29-21-9-13-33-23(21)14-22(29)25(31)28-10-7-18(8-11-28)24(30)27-15-20-2-1-12-32-20/h1-6,9,12-14,18H,7-8,10-11,15-16H2,(H,27,30)

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Potential Energy
Epot(MMFF94)=76.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.004 g/mol  logS: -5.88749  SlogP: 5.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384341  Sterimol/B1: 3.36748  Sterimol/B2: 4.05111  Sterimol/B3: 5.26526
  Sterimol/B4: 6.49186  Sterimol/L: 21.7952 
 
 Surface and Volume Properties
  Accessible surface: 755.204  Positive charged surface: 393.383  Negative charged surface: 361.821  Volume: 440
  Hydrophobic surface: 672.256  Hydrophilic surface: 82.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.