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PUBCHEM-ZINC02050675

 MMsINC code: MMs02866471
Type: Neutral
Formula: C20H18ClN3O4S
SMILES:   Clc1cccc(\N=C/2\SC(CC(=O)Nc3ccc(cc3)C(O)=O)C(=O)N\2C)c1C
InChI:   InChI=1/C20H18ClN3O4S/c1-11-14(21)4-3-5-15(11)23-20-24(2)18(26)16(29-20)10-17(25)22-13-8-6-12(7-9-13)19(27)28/h3-9,16H,10H2,1-2H3,(H,22,25)(H,27,28)/b23-20+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=92.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.9 g/mol  logS: -5.90225  SlogP: 3.93672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542621  Sterimol/B1: 2.36534  Sterimol/B2: 3.97434  Sterimol/B3: 4.56408
  Sterimol/B4: 6.12765  Sterimol/L: 20.6865 
 
 Surface and Volume Properties
  Accessible surface: 657.436  Positive charged surface: 340.514  Negative charged surface: 316.922  Volume: 370.25
  Hydrophobic surface: 442.13  Hydrophilic surface: 215.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02866472
PUBCHEM-ZINC02050675