MMsINC Database Search


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MMsINC code: MMs02963105

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)CC

InChI:

InChI=1/C18H21ClN2O4S/c1-3-17(18(22)20-12-13-6-4-5-7-16(13)19)21-26(23,24)15-10-8-14(25-2)9-11-15/h4-11,17,21H,3,12H2,1-2H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5675 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -4.47698	SlogP: 2.9883	Reactive groups: 0

Topological Properties
Globularity: 0.134787	Sterimol/B1: 2.36271	Sterimol/B2: 2.42601	Sterimol/B3: 5.16026
Sterimol/B4: 11.1206	Sterimol/L: 14.3628

Surface and Volume Properties
Accessible surface: 618.931	Positive charged surface: 359.504	Negative charged surface: 259.427	Volume: 352.75
Hydrophobic surface: 488.608	Hydrophilic surface: 130.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.