MMsINC Database Search


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MMsINC code: MMs02272023

Type: Neutral
Formula: C₁₇H₁₈ClNO₃S

SMILES:

Clc1ccc(NC(=S)c2c(coc2C)C)cc1C(OC(C)C)=O

InChI:

InChI=1/C17H18ClNO3S/c1-9(2)22-17(20)13-7-12(5-6-14(13)18)19-16(23)15-10(3)8-21-11(15)4/h5-9H,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.014 kcal/mol

Physical Properties
Molecular Weight: 351.854 g/mol	logS: -6.43278	SlogP: 4.90264	Reactive groups: 0

Topological Properties
Globularity: 0.0874309	Sterimol/B1: 2.4976	Sterimol/B2: 2.52018	Sterimol/B3: 4.99407
Sterimol/B4: 9.20891	Sterimol/L: 14.3666

Surface and Volume Properties
Accessible surface: 591.49	Positive charged surface: 306.15	Negative charged surface: 285.339	Volume: 319.125
Hydrophobic surface: 478.986	Hydrophilic surface: 112.504

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.