MMsINC Database Search


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MMsINC code: MMs02089303

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c1-11-5-6-12(2)13(10-11)19-17(21)14-4-3-9-20(14)25(22,23)16-8-7-15(18)24-16/h5-8,10,14H,3-4,9H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.481 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -5.4922	SlogP: 3.81014	Reactive groups: 0

Topological Properties
Globularity: 0.168952	Sterimol/B1: 2.25094	Sterimol/B2: 2.71536	Sterimol/B3: 6.39704
Sterimol/B4: 7.73393	Sterimol/L: 16.252

Surface and Volume Properties
Accessible surface: 628.573	Positive charged surface: 318.094	Negative charged surface: 310.479	Volume: 342.875
Hydrophobic surface: 565.93	Hydrophilic surface: 62.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.