MMsINC Database Search


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MMsINC code: MMs03784812

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1

InChI:

InChI=1/C16H17ClN2O3S2/c17-14-6-7-15(23-14)24(21,22)19-10-8-13(9-11-19)18-16(20)12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2218 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.80185	SlogP: 2.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0461608	Sterimol/B1: 3.8938	Sterimol/B2: 4.09922	Sterimol/B3: 4.2002
Sterimol/B4: 4.28391	Sterimol/L: 19.9082

Surface and Volume Properties
Accessible surface: 598.108	Positive charged surface: 281.501	Negative charged surface: 316.607	Volume: 327.875
Hydrophobic surface: 508.327	Hydrophilic surface: 89.781

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.