MMsINC Database Search


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MMsINC code: MMs01620971

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1cc(ccc1)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1)C

InChI:

InChI=1/C19H21ClN2O3S/c1-14(15-6-4-8-17(20)12-15)21-19(23)16-7-5-9-18(13-16)26(24,25)22-10-2-3-11-22/h4-9,12-14H,2-3,10-11H2,1H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1137 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.82635	SlogP: 3.711	Reactive groups: 0

Topological Properties
Globularity: 0.0632213	Sterimol/B1: 2.20985	Sterimol/B2: 3.03281	Sterimol/B3: 5.58391
Sterimol/B4: 7.23778	Sterimol/L: 17.8165

Surface and Volume Properties
Accessible surface: 651.308	Positive charged surface: 347.321	Negative charged surface: 303.987	Volume: 354.375
Hydrophobic surface: 538.225	Hydrophilic surface: 113.083

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.