MMsINC Database Search


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MMsINC code: MMs02089186

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCC(CC2)C(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c1-12-2-4-14(5-3-12)19-17(21)13-8-10-20(11-9-13)25(22,23)16-7-6-15(18)24-16/h2-7,13H,8-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0025 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -5.08821	SlogP: 3.74932	Reactive groups: 0

Topological Properties
Globularity: 0.0418922	Sterimol/B1: 3.88435	Sterimol/B2: 3.91092	Sterimol/B3: 4.03955
Sterimol/B4: 4.12074	Sterimol/L: 20.9172

Surface and Volume Properties
Accessible surface: 633.163	Positive charged surface: 319.872	Negative charged surface: 313.291	Volume: 343.375
Hydrophobic surface: 544.603	Hydrophilic surface: 88.56

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.