MMsINC Database Search


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MMsINC code: MMs01689281

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCN(CC2)C(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C16H17ClN2O3S2/c1-12-2-4-13(5-3-12)16(20)18-8-10-19(11-9-18)24(21,22)15-7-6-14(17)23-15/h2-7H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3153 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.76624	SlogP: 2.85662	Reactive groups: 0

Topological Properties
Globularity: 0.101736	Sterimol/B1: 3.02924	Sterimol/B2: 4.20015	Sterimol/B3: 4.46082
Sterimol/B4: 6.77524	Sterimol/L: 17.6701

Surface and Volume Properties
Accessible surface: 590.819	Positive charged surface: 290.217	Negative charged surface: 300.602	Volume: 324.125
Hydrophobic surface: 504.543	Hydrophilic surface: 86.276

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.