MMsINC Database Search


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MMsINC code: MMs02058708

Type: Neutral
Formula: C₁₉H₂₂ClNO₃S₂

SMILES:

Clc1ccc(S(=O)(=O)C(CNC(=O)C2CCCCC2)c2sccc2)cc1

InChI:

InChI=1/C19H22ClNO3S2/c20-15-8-10-16(11-9-15)26(23,24)18(17-7-4-12-25-17)13-21-19(22)14-5-2-1-3-6-14/h4,7-12,14,18H,1-3,5-6,13H2,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3569 kcal/mol

Physical Properties
Molecular Weight: 411.974 g/mol	logS: -5.86152	SlogP: 4.7085	Reactive groups: 0

Topological Properties
Globularity: 0.0636321	Sterimol/B1: 2.52645	Sterimol/B2: 2.86105	Sterimol/B3: 5.39582
Sterimol/B4: 8.22171	Sterimol/L: 17.3536

Surface and Volume Properties
Accessible surface: 637.614	Positive charged surface: 344.584	Negative charged surface: 293.029	Volume: 365.125
Hydrophobic surface: 565.576	Hydrophilic surface: 72.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.