MMsINC Database Search


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MMsINC code: MMs02983854

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H21ClN2O3S/c1-14-2-4-15(5-3-14)10-12-20-18(22)11-13-21-25(23,24)17-8-6-16(19)7-9-17/h2-9,21H,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4693 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.31493	SlogP: 2.67569	Reactive groups: 0

Topological Properties
Globularity: 0.0412811	Sterimol/B1: 3.54225	Sterimol/B2: 4.13964	Sterimol/B3: 4.62469
Sterimol/B4: 5.94998	Sterimol/L: 19.6904

Surface and Volume Properties
Accessible surface: 663.818	Positive charged surface: 348.994	Negative charged surface: 314.824	Volume: 349.25
Hydrophobic surface: 533.405	Hydrophilic surface: 130.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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.