MMsINC Database Search


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MMsINC code: MMs00880331

Type: Neutral
Formula: C₁₇H₁₈ClNO₃S₂

SMILES:

Clc1ccccc1C1SCCN1S(=O)(=O)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8471 kcal/mol

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

Topological Properties
Globularity: 0.113425	Sterimol/B1: 3.15472	Sterimol/B2: 4.51658	Sterimol/B3: 5.01534
Sterimol/B4: 6.17098	Sterimol/L: 14.6589

Surface and Volume Properties
Accessible surface: 553.127	Positive charged surface: 299.404	Negative charged surface: 253.723	Volume: 327.625
Hydrophobic surface: 432.126	Hydrophilic surface: 121.001

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.