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ASINEX-ZINC00835796

 MMsINC code: MMs00186610
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C20H18ClN3O3S/c1-10-15(17(24-27-10)11-6-2-4-8-13(11)21)19(26)23-20-16(18(22)25)12-7-3-5-9-14(12)28-20/h2,4,6,8H,3,5,7,9H2,1H3,(H2,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -6.75002  SlogP: 4.59486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168361  Sterimol/B1: 2.25011  Sterimol/B2: 4.14155  Sterimol/B3: 5.25315
  Sterimol/B4: 10.2949  Sterimol/L: 15.2275 
 
 Surface and Volume Properties
  Accessible surface: 651.71  Positive charged surface: 352.465  Negative charged surface: 299.245  Volume: 361.625
  Hydrophobic surface: 518.376  Hydrophilic surface: 133.334
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.