MMsINC Database Search


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MMsINC code: MMs03676102

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCN(CC2)C(=O)c2cc(cc(c2)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.685 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -5.24016	SlogP: 3.16504	Reactive groups: 0

Topological Properties
Globularity: 0.141536	Sterimol/B1: 2.42779	Sterimol/B2: 3.40203	Sterimol/B3: 6.40115
Sterimol/B4: 6.99136	Sterimol/L: 16.3405

Surface and Volume Properties
Accessible surface: 624.65	Positive charged surface: 315.878	Negative charged surface: 308.773	Volume: 342.375
Hydrophobic surface: 536.422	Hydrophilic surface: 88.228

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.