MMsINC Database Search


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MMsINC code: MMs01514920

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)CN(S(=O)(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C18H21ClN2O3S/c1-14-3-9-17(10-4-14)25(23,24)21(2)13-18(22)20-12-11-15-5-7-16(19)8-6-15/h3-10H,11-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1005 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.50859	SlogP: 2.62779	Reactive groups: 0

Topological Properties
Globularity: 0.0972245	Sterimol/B1: 2.13514	Sterimol/B2: 3.39776	Sterimol/B3: 4.3488
Sterimol/B4: 9.59851	Sterimol/L: 16.4824

Surface and Volume Properties
Accessible surface: 637.515	Positive charged surface: 359.385	Negative charged surface: 278.13	Volume: 347.5
Hydrophobic surface: 543.619	Hydrophilic surface: 93.896

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.