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ASINEX-ZINC00907408

 MMsINC code: MMs00215510
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1cc(NC(=O)c2sc3nc4c(cc(OCC)cc4)cc3c2N)ccc1C
InChI:   InChI=1/C21H18ClN3O2S/c1-3-27-14-6-7-17-12(8-14)9-15-18(23)19(28-21(15)25-17)20(26)24-13-5-4-11(2)16(22)10-13/h4-10H,3,23H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=98.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -7.35449  SlogP: 5.64452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00744297  Sterimol/B1: 2.57301  Sterimol/B2: 3.38046  Sterimol/B3: 3.69059
  Sterimol/B4: 5.19463  Sterimol/L: 22.9285 
 
 Surface and Volume Properties
  Accessible surface: 670.383  Positive charged surface: 354.129  Negative charged surface: 305.167  Volume: 367.25
  Hydrophobic surface: 533.559  Hydrophilic surface: 136.824
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.