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CHEMDIV-ZINC04799575

 MMsINC code: MMs00957646
Type: Neutral
Formula: C20H23ClN4O3S2
SMILES:   Clc1cc(Nc2ncnc3sc(C)c(S(=O)(=O)N4CCC(CC4)C)c23)c(OC)cc1
InChI:   InChI=1/C20H23ClN4O3S2/c1-12-6-8-25(9-7-12)30(26,27)18-13(2)29-20-17(18)19(22-11-23-20)24-15-10-14(21)4-5-16(15)28-3/h4-5,10-12H,6-9H2,1-3H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.014 g/mol  logS: -6.76524  SlogP: 4.82592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185592  Sterimol/B1: 2.51517  Sterimol/B2: 3.88308  Sterimol/B3: 6.75534
  Sterimol/B4: 8.18873  Sterimol/L: 15.7055 
 
 Surface and Volume Properties
  Accessible surface: 646.21  Positive charged surface: 387.234  Negative charged surface: 256.757  Volume: 398
  Hydrophobic surface: 525.886  Hydrophilic surface: 120.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.