MMsINC Database Search


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MMsINC code: MMs00435226

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NC(C)C

InChI:

InChI=1/C14H19ClN2O3S/c1-10(2)16-14(18)11-5-6-12(15)13(9-11)21(19,20)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8215 kcal/mol

Physical Properties
Molecular Weight: 330.836 g/mol	logS: -3.38566	SlogP: 2.2627	Reactive groups: 0

Topological Properties
Globularity: 0.0871678	Sterimol/B1: 3.2396	Sterimol/B2: 3.49249	Sterimol/B3: 4.87298
Sterimol/B4: 5.15038	Sterimol/L: 15.9051

Surface and Volume Properties
Accessible surface: 546.536	Positive charged surface: 328.884	Negative charged surface: 217.652	Volume: 293.5
Hydrophobic surface: 415.576	Hydrophilic surface: 130.96

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.