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ANALYTICONDISCOVERY-ZINC05396554

 MMsINC code: MMs00035837
Type: Neutral
Formula: C21H20ClN3O3S
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CSC)C2=O)cc1
InChI:   InChI=1/C21H20ClN3O3S/c1-29-12-19(26)24-8-9-25-18(11-24)20(27)23-17-7-4-14(10-16(17)21(25)28)13-2-5-15(22)6-3-13/h2-7,10,18H,8-9,11-12H2,1H3,(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.928 g/mol  logS: -6.14392  SlogP: 2.9751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500154  Sterimol/B1: 3.01873  Sterimol/B2: 3.08908  Sterimol/B3: 4.94343
  Sterimol/B4: 7.99025  Sterimol/L: 20.319 
 
 Surface and Volume Properties
  Accessible surface: 667.028  Positive charged surface: 344.895  Negative charged surface: 310.099  Volume: 378.25
  Hydrophobic surface: 509.422  Hydrophilic surface: 157.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.