MMsINC Database Search


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MMsINC code: MMs02935793

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1ccc(SCCNC(=O)c2ccc(N(S(=O)(=O)C)C)cc2)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c1-20(25(2,22)23)15-7-3-13(4-8-15)17(21)19-11-12-24-16-9-5-14(18)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0308 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -4.9946	SlogP: 3.2579	Reactive groups: 0

Topological Properties
Globularity: 0.0122381	Sterimol/B1: 2.53999	Sterimol/B2: 3.93041	Sterimol/B3: 4.62349
Sterimol/B4: 5.87139	Sterimol/L: 19.6975

Surface and Volume Properties
Accessible surface: 647.046	Positive charged surface: 320.158	Negative charged surface: 326.888	Volume: 345.875
Hydrophobic surface: 508.857	Hydrophilic surface: 138.189

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.