MMsINC Database Search


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MMsINC code: MMs02761820

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₃S₂

SMILES:

Clc1c2c(sc1C(=O)N1CCN(S(=O)(=O)C)CC1)cccc2

InChI:

InChI=1/C14H15ClN2O3S2/c1-22(19,20)17-8-6-16(7-9-17)14(18)13-12(15)10-4-2-3-5-11(10)21-13/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5535 kcal/mol

Physical Properties
Molecular Weight: 358.87 g/mol	logS: -3.84554	SlogP: 2.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0821248	Sterimol/B1: 2.52692	Sterimol/B2: 2.66689	Sterimol/B3: 5.03556
Sterimol/B4: 6.07148	Sterimol/L: 15.891

Surface and Volume Properties
Accessible surface: 543.567	Positive charged surface: 277.076	Negative charged surface: 261.034	Volume: 294.25
Hydrophobic surface: 453.883	Hydrophilic surface: 89.684

Pharmacophoric Properties
Hydrogen bond donors: 0	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.