MMsINC Database Search


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MMsINC code: MMs01687449

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCN(CC2)C(=O)c2cc(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1556 kcal/mol

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

Topological Properties
Globularity: 0.122486	Sterimol/B1: 2.76174	Sterimol/B2: 3.29988	Sterimol/B3: 5.78064
Sterimol/B4: 6.43158	Sterimol/L: 16.2902

Surface and Volume Properties
Accessible surface: 594.795	Positive charged surface: 291.971	Negative charged surface: 302.824	Volume: 323.625
Hydrophobic surface: 506.771	Hydrophilic surface: 88.024

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.