MMsINC Database Search


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MMsINC code: MMs01041876

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S₂

SMILES:

Clc1cccc(NC(=O)C(NS(=O)(=O)c2sccc2)C(C)C)c1C

InChI:

InChI=1/C16H19ClN2O3S2/c1-10(2)15(19-24(21,22)14-8-5-9-23-14)16(20)18-13-7-4-6-12(17)11(13)3/h4-10,15,19H,1-3H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4187 kcal/mol

Physical Properties
Molecular Weight: 386.924 g/mol	logS: -4.80981	SlogP: 3.65152	Reactive groups: 0

Topological Properties
Globularity: 0.182355	Sterimol/B1: 2.82099	Sterimol/B2: 3.42039	Sterimol/B3: 6.11587
Sterimol/B4: 6.21492	Sterimol/L: 16.5567

Surface and Volume Properties
Accessible surface: 587.588	Positive charged surface: 264.652	Negative charged surface: 322.936	Volume: 331.5
Hydrophobic surface: 463.605	Hydrophilic surface: 123.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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.