MMsINC Database Search


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MMsINC code: MMs02089187

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCC(CC2)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c18-15-6-7-16(24-15)25(22,23)20-10-8-14(9-11-20)17(21)19-12-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2029 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -4.55833	SlogP: 3.385	Reactive groups: 0

Topological Properties
Globularity: 0.0618342	Sterimol/B1: 2.66441	Sterimol/B2: 3.96442	Sterimol/B3: 4.50858
Sterimol/B4: 6.3499	Sterimol/L: 19.4469

Surface and Volume Properties
Accessible surface: 633.794	Positive charged surface: 317.635	Negative charged surface: 316.159	Volume: 343.75
Hydrophobic surface: 536.946	Hydrophilic surface: 96.848

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.