MMsINC Database Search


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MMsINC code: MMs02981431

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCc2ccc(cc2)C(=O)N2CCCC2)cc1

InChI:

InChI=1/C18H19ClN2O3S/c19-16-7-9-17(10-8-16)25(23,24)20-13-14-3-5-15(6-4-14)18(22)21-11-1-2-12-21/h3-10,20H,1-2,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1323 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.31757	SlogP: 3.3209	Reactive groups: 0

Topological Properties
Globularity: 0.0473034	Sterimol/B1: 3.00463	Sterimol/B2: 3.72249	Sterimol/B3: 3.77699
Sterimol/B4: 5.96561	Sterimol/L: 19.6667

Surface and Volume Properties
Accessible surface: 625.571	Positive charged surface: 331.98	Negative charged surface: 293.591	Volume: 335.5
Hydrophobic surface: 504.03	Hydrophilic surface: 121.541

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.