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ASINEX-ZINC00812746

 MMsINC code: MMs00176220
Type: Neutral
Formula: C21H16ClN3O3S
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)N=CN(CC(=O)Nc1ccccc1OC)C2=O
InChI:   InChI=1/C21H16ClN3O3S/c1-28-17-5-3-2-4-16(17)24-18(26)10-25-12-23-20-19(21(25)27)15(11-29-20)13-6-8-14(22)9-7-13/h2-9,11-12H,10H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=97.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.896 g/mol  logS: -7.15423  SlogP: 4.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10053  Sterimol/B1: 3.19635  Sterimol/B2: 5.27465  Sterimol/B3: 5.47103
  Sterimol/B4: 6.65738  Sterimol/L: 16.2917 
 
 Surface and Volume Properties
  Accessible surface: 661.714  Positive charged surface: 359.163  Negative charged surface: 302.551  Volume: 370.375
  Hydrophobic surface: 564.56  Hydrophilic surface: 97.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.