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NCID-ZINC05724389

 MMsINC code: MMs02491032
Type: Neutral
Formula: C21H18ClN3O3S
SMILES:   Clc1ccc(NC(=O)C(=O)CC(=O)c2sc(nc2C)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H18ClN3O3S/c1-12-3-7-16(8-4-12)25-21-23-13(2)19(29-21)17(26)11-18(27)20(28)24-15-9-5-14(22)6-10-15/h3-10H,11H2,1-2H3,(H,23,25)(H,24,28)

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Potential Energy
Epot(MMFF94)=99.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.912 g/mol  logS: -6.6657  SlogP: 4.93754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967536  Sterimol/B1: 2.5941  Sterimol/B2: 2.98462  Sterimol/B3: 4.50615
  Sterimol/B4: 4.71501  Sterimol/L: 23.9933 
 
 Surface and Volume Properties
  Accessible surface: 706.95  Positive charged surface: 365.357  Negative charged surface: 341.593  Volume: 378.875
  Hydrophobic surface: 576.097  Hydrophilic surface: 130.853
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02491033
NCID-ZINC05724389


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MMs02491035
NCID-ZINC05724389