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PUBCHEM-ZINC01379098

 MMsINC code: MMs02800549
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc(C(=O)Nc2cc3CCCc3cc2)c(n1)C
InChI:   InChI=1/C21H18ClN3O2S/c1-12-18(20(27)24-17-9-8-13-4-2-5-14(13)11-17)28-21(23-12)25-19(26)15-6-3-7-16(22)10-15/h3,6-11H,2,4-5H2,1H3,(H,24,27)(H,23,25,26)

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Potential Energy
Epot(MMFF94)=86.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -7.35785  SlogP: 5.09816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168908  Sterimol/B1: 2.22001  Sterimol/B2: 2.53453  Sterimol/B3: 4.00784
  Sterimol/B4: 8.24648  Sterimol/L: 21.3696 
 
 Surface and Volume Properties
  Accessible surface: 674.423  Positive charged surface: 364.072  Negative charged surface: 310.351  Volume: 370.125
  Hydrophobic surface: 575.847  Hydrophilic surface: 98.576
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.