MMsINC Database Search


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MMsINC code: MMs02089286

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C16H17ClN2O3S2/c1-11-4-6-12(7-5-11)18-16(20)13-3-2-10-19(13)24(21,22)15-9-8-14(17)23-15/h4-9,13H,2-3,10H2,1H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1264 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -5.33173	SlogP: 3.50172	Reactive groups: 0

Topological Properties
Globularity: 0.0918496	Sterimol/B1: 3.96448	Sterimol/B2: 4.12316	Sterimol/B3: 5.55888
Sterimol/B4: 6.27479	Sterimol/L: 16.5141

Surface and Volume Properties
Accessible surface: 600.518	Positive charged surface: 299.692	Negative charged surface: 300.826	Volume: 326.875
Hydrophobic surface: 531.138	Hydrophilic surface: 69.38

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.