MMsINC Database Search


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MMsINC code: MMs01524003

Type: Neutral
Formula: C₁₄H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)C)cc1

InChI:

InChI=1/C14H21ClN2O3S/c1-11(2)8-9-16-14(18)10-17(3)21(19,20)13-6-4-12(15)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3583 kcal/mol

Physical Properties
Molecular Weight: 332.852 g/mol	logS: -3.76472	SlogP: 2.1228	Reactive groups: 0

Topological Properties
Globularity: 0.0815113	Sterimol/B1: 3.34244	Sterimol/B2: 4.18001	Sterimol/B3: 5.33922
Sterimol/B4: 6.57233	Sterimol/L: 14.7352

Surface and Volume Properties
Accessible surface: 566.259	Positive charged surface: 340.582	Negative charged surface: 225.677	Volume: 303.625
Hydrophobic surface: 432.452	Hydrophilic surface: 133.807

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.