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CHEMDIV-ZINC06737162

 MMsINC code: MMs01005341
Type: Neutral
Formula: C20H21ClN4O2S
SMILES:   Clc1cc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)CC)c(OC)cc1
InChI:   InChI=1/C20H21ClN4O2S/c1-3-25-7-6-14-11(10-25)8-13-17(22)18(28-20(13)24-14)19(26)23-15-9-12(21)4-5-16(15)27-2/h4-5,8-9H,3,6-7,10,22H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=96.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.933 g/mol  logS: -5.55558  SlogP: 4.43717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242362  Sterimol/B1: 2.37216  Sterimol/B2: 4.66513  Sterimol/B3: 4.81883
  Sterimol/B4: 6.17011  Sterimol/L: 19.9584 
 
 Surface and Volume Properties
  Accessible surface: 667.115  Positive charged surface: 419.908  Negative charged surface: 241.92  Volume: 373.25
  Hydrophobic surface: 539.449  Hydrophilic surface: 127.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01005342
CHEMDIV-ZINC06737162