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ENAMINE-ZINC03222559

 MMsINC code: MMs01314282
Type: Neutral
Formula: C24H19ClN4O4S2
SMILES:   Clc1ccc(NS(=O)(=O)c2cc3nc(SCC(=O)N(CCC#N)c4ccccc4)oc3cc2)cc1
InChI:   InChI=1/C24H19ClN4O4S2/c25-17-7-9-18(10-8-17)28-35(31,32)20-11-12-22-21(15-20)27-24(33-22)34-16-23(30)29(14-4-13-26)19-5-2-1-3-6-19/h1-3,5-12,15,28H,4,14,16H2

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Potential Energy
Epot(MMFF94)=89.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.025 g/mol  logS: -8.18389  SlogP: 5.32098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532983  Sterimol/B1: 3.73101  Sterimol/B2: 4.73976  Sterimol/B3: 5.15791
  Sterimol/B4: 7.86723  Sterimol/L: 20.0818 
 
 Surface and Volume Properties
  Accessible surface: 797.22  Positive charged surface: 377.592  Negative charged surface: 419.628  Volume: 449
  Hydrophobic surface: 528.723  Hydrophilic surface: 268.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.