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CHEMDIV-ZINC06737157

 MMsINC code: MMs01005331
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1cccc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)CC)c1C
InChI:   InChI=1/C20H21ClN4OS/c1-3-25-8-7-16-12(10-25)9-13-17(22)18(27-20(13)24-16)19(26)23-15-6-4-5-14(21)11(15)2/h4-6,9H,3,7-8,10,22H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=88.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -5.66567  SlogP: 4.73699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140961  Sterimol/B1: 2.56091  Sterimol/B2: 2.82302  Sterimol/B3: 3.58956
  Sterimol/B4: 6.2635  Sterimol/L: 20.5307 
 
 Surface and Volume Properties
  Accessible surface: 644.433  Positive charged surface: 380.387  Negative charged surface: 258.312  Volume: 363.875
  Hydrophobic surface: 528.119  Hydrophilic surface: 116.314
 
 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


MMs01005332
CHEMDIV-ZINC06737157