MMsINC Database Search


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MMsINC code: MMs03156298

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S

SMILES:

Clc1ccc(NC(=O)CSCc2ccccc2C)cc1C(OC)=O

InChI:

InChI=1/C18H18ClNO3S/c1-12-5-3-4-6-13(12)10-24-11-17(21)20-14-7-8-16(19)15(9-14)18(22)23-2/h3-9H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.101 kcal/mol

Physical Properties
Molecular Weight: 363.865 g/mol	logS: -5.93669	SlogP: 4.57332	Reactive groups: 0

Topological Properties
Globularity: 0.0569868	Sterimol/B1: 2.13829	Sterimol/B2: 4.99239	Sterimol/B3: 6.11597
Sterimol/B4: 6.16216	Sterimol/L: 18.2542

Surface and Volume Properties
Accessible surface: 632.892	Positive charged surface: 377.2	Negative charged surface: 255.692	Volume: 331.375
Hydrophobic surface: 528.311	Hydrophilic surface: 104.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.