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ENAMINE-ZINC03342580

 MMsINC code: MMs01384054
Type: Neutral
Formula: C32H28ClN5O3S
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C(=O)NNC(=C)c2ccc(-n3ccnc3)cc2
)Cc2ccccc2)cc1
InChI:   InChI=1/C32H28ClN5O3S/c1-24(27-11-15-30(16-12-27)37-20-19-34-23-37)35-36-32(39)28-9-7-26(8-10-28)22-38(21-25-5-3-2-4-6-25)42(40,41)31-17-13-29(33)14-18-31/h2-20,23,35H,1,21-22H2,(H,36,39)

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Potential Energy
Epot(MMFF94)=146.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 598.127 g/mol  logS: -8.06372  SlogP: 6.3549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406404  Sterimol/B1: 3.87667  Sterimol/B2: 4.43732  Sterimol/B3: 4.66057
  Sterimol/B4: 9.61363  Sterimol/L: 25.2001 
 
 Surface and Volume Properties
  Accessible surface: 881.528  Positive charged surface: 425.642  Negative charged surface: 455.886  Volume: 547.625
  Hydrophobic surface: 699.542  Hydrophilic surface: 181.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.