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IFLAB-ZINC00646447

 MMsINC code: MMs01979715
Type: Neutral
Formula: C24H20ClN7OS
SMILES:   Clc1ccccc1CSc1nc2n(n1)C(C(C(=O)Nc1cccnc1)=C(N2)C)c1cccnc1
InChI:   InChI=1/C24H20ClN7OS/c1-15-20(22(33)29-18-8-5-11-27-13-18)21(16-7-4-10-26-12-16)32-23(28-15)30-24(31-32)34-14-17-6-2-3-9-19(17)25/h2-13,21H,14H2,1H3,(H,29,33)(H,28,30,31)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=105.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.991 g/mol  logS: -6.38613  SlogP: 5.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544179  Sterimol/B1: 2.35965  Sterimol/B2: 2.91825  Sterimol/B3: 5.21025
  Sterimol/B4: 9.12201  Sterimol/L: 22.5889 
 
 Surface and Volume Properties
  Accessible surface: 755.045  Positive charged surface: 437.098  Negative charged surface: 317.947  Volume: 434.875
  Hydrophobic surface: 591.998  Hydrophilic surface: 163.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.