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CHEMDIV-ZINC05008504

 MMsINC code: MMs00978532
Type: Ionized
Formula: C21H29ClN3O2S+
SMILES:   Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCC[NH+]3CCCCCC3)c2cc1
InChI:   InChI=1/C21H28ClN3O2S/c1-24-18-13-16(22)7-8-17(18)19(14-21(24)27)28-15-20(26)23-9-6-12-25-10-4-2-3-5-11-25/h7-8,13-14H,2-6,9-12,15H2,1H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.001 g/mol  logS: -5.10468  SlogP: 2.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058628  Sterimol/B1: 2.39747  Sterimol/B2: 3.68884  Sterimol/B3: 5.9829
  Sterimol/B4: 7.04702  Sterimol/L: 20.2658 
 
 Surface and Volume Properties
  Accessible surface: 718.509  Positive charged surface: 484.814  Negative charged surface: 233.696  Volume: 409.125
  Hydrophobic surface: 581.28  Hydrophilic surface: 137.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00978531
CHEMDIV-ZINC05008504