MMsINC Database Search


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MMsINC code: MMs01636774

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCN(CC2)C(=O)c2cc(C)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3254 kcal/mol

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

Topological Properties
Globularity: 0.118815	Sterimol/B1: 3.16582	Sterimol/B2: 3.73208	Sterimol/B3: 5.25984
Sterimol/B4: 6.3101	Sterimol/L: 17.2082

Surface and Volume Properties
Accessible surface: 618.384	Positive charged surface: 307.914	Negative charged surface: 310.47	Volume: 340.375
Hydrophobic surface: 531.747	Hydrophilic surface: 86.637

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.