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PUBCHEM-ZINC03008049

 MMsINC code: MMs02979070
Type: Neutral
Formula: C21H22ClN3O2S
SMILES:   Clc1ccc(cc1)CCNC(=O)c1cc2NC(=O)C(Sc2cc1)N1CCCC1
InChI:   InChI=1/C21H22ClN3O2S/c22-16-6-3-14(4-7-16)9-10-23-19(26)15-5-8-18-17(13-15)24-20(27)21(28-18)25-11-1-2-12-25/h3-8,13,21H,1-2,9-12H2,(H,23,26)(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.945 g/mol  logS: -5.798  SlogP: 3.77857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499543  Sterimol/B1: 3.67453  Sterimol/B2: 3.9976  Sterimol/B3: 4.05585
  Sterimol/B4: 5.1932  Sterimol/L: 21.2607 
 
 Surface and Volume Properties
  Accessible surface: 689.064  Positive charged surface: 390.022  Negative charged surface: 299.042  Volume: 378
  Hydrophobic surface: 553.3  Hydrophilic surface: 135.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.