MMsINC Database Search


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MMsINC code: MMs00264777

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S₂

SMILES:

Clc1ccc(SCCNC(=O)CN(S(=O)(=O)C)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H21ClN2O3S2/c1-14-3-7-16(8-4-14)21(26(2,23)24)13-18(22)20-11-12-25-17-9-5-15(19)6-10-17/h3-10H,11-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7084 kcal/mol

Physical Properties
Molecular Weight: 412.962 g/mol	logS: -5.49496	SlogP: 3.32292	Reactive groups: 0

Topological Properties
Globularity: 0.0390874	Sterimol/B1: 2.20707	Sterimol/B2: 3.52799	Sterimol/B3: 3.99677
Sterimol/B4: 9.34276	Sterimol/L: 20.2657

Surface and Volume Properties
Accessible surface: 675.901	Positive charged surface: 337.203	Negative charged surface: 338.698	Volume: 365.25
Hydrophobic surface: 547.93	Hydrophilic surface: 127.971

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.