MMsINC Database Search


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MMsINC code: MMs00168198

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C21H25ClN2O3S/c1-16-2-8-20(9-3-16)28(26,27)24-14-11-18(12-15-24)21(25)23-13-10-17-4-6-19(22)7-5-17/h2-9,18H,10-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4036 kcal/mol

Physical Properties
Molecular Weight: 420.961 g/mol	logS: -4.81745	SlogP: 3.40799	Reactive groups: 0

Topological Properties
Globularity: 0.0711152	Sterimol/B1: 1.9915	Sterimol/B2: 3.47456	Sterimol/B3: 4.18369
Sterimol/B4: 9.38386	Sterimol/L: 18.5669

Surface and Volume Properties
Accessible surface: 696.556	Positive charged surface: 392.397	Negative charged surface: 304.159	Volume: 386.875
Hydrophobic surface: 601.088	Hydrophilic surface: 95.468

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.