MMsINC Database Search


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MMsINC code: MMs01505166

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)NC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2802 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -5.16822	SlogP: 3.61967	Reactive groups: 0

Topological Properties
Globularity: 0.0791235	Sterimol/B1: 3.16503	Sterimol/B2: 4.91926	Sterimol/B3: 5.41451
Sterimol/B4: 5.82381	Sterimol/L: 16.2407

Surface and Volume Properties
Accessible surface: 609.948	Positive charged surface: 331.738	Negative charged surface: 278.21	Volume: 352.625
Hydrophobic surface: 481.445	Hydrophilic surface: 128.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.