MMsINC Database Search


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MMsINC code: MMs00880322

Type: Neutral
Formula: C₁₇H₁₈ClNO₃S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18ClNO3S2/c1-2-22-15-6-8-16(9-7-15)24(20,21)19-10-11-23-17(19)13-4-3-5-14(18)12-13/h3-9,12,17H,2,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.013 kcal/mol

Physical Properties
Molecular Weight: 383.92 g/mol	logS: -5.19967	SlogP: 4.2705	Reactive groups: 0

Topological Properties
Globularity: 0.11128	Sterimol/B1: 3.17153	Sterimol/B2: 4.45694	Sterimol/B3: 5.03577
Sterimol/B4: 6.24481	Sterimol/L: 14.6698

Surface and Volume Properties
Accessible surface: 539.007	Positive charged surface: 300.848	Negative charged surface: 238.159	Volume: 326.125
Hydrophobic surface: 415.145	Hydrophilic surface: 123.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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.