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CHEMSTAR-ZINC04121986

 MMsINC code: MMs01106918
Type: Neutral
Formula: C24H22Cl2N4O2S2
SMILES:   Clc1cc(ccc1C(=O)NC(=S)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2sccc2)cc1)
C
InChI:   InChI=1/C24H22Cl2N4O2S2/c1-15-4-6-17(18(25)13-15)22(31)28-24(33)27-16-5-7-20(19(26)14-16)29-8-10-30(11-9-29)23(32)21-3-2-12-34-21/h2-7,12-14H,8-11H2,1H3,(H2,27,28,31,33)

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Potential Energy
Epot(MMFF94)=264.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.504 g/mol  logS: -8.47826  SlogP: 5.45252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312156  Sterimol/B1: 3.67135  Sterimol/B2: 4.83663  Sterimol/B3: 5.08629
  Sterimol/B4: 5.48628  Sterimol/L: 24.8166 
 
 Surface and Volume Properties
  Accessible surface: 791.669  Positive charged surface: 397.913  Negative charged surface: 393.756  Volume: 457.625
  Hydrophobic surface: 646.005  Hydrophilic surface: 145.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.