MMsINC Database Search


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MMsINC code: MMs02217920

Type: Neutral
Formula: C₁₇H₁₈ClNO₃S

SMILES:

Clc1ccc(NC(=S)c2ccoc2C)cc1C(OCC(C)C)=O

InChI:

InChI=1/C17H18ClNO3S/c1-10(2)9-22-17(20)14-8-12(4-5-15(14)18)19-16(23)13-6-7-21-11(13)3/h4-8,10H,9H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.017 kcal/mol

Physical Properties
Molecular Weight: 351.854 g/mol	logS: -6.34864	SlogP: 4.84182	Reactive groups: 0

Topological Properties
Globularity: 0.0615406	Sterimol/B1: 2.2013	Sterimol/B2: 2.36192	Sterimol/B3: 4.40262
Sterimol/B4: 9.76207	Sterimol/L: 15.3123

Surface and Volume Properties
Accessible surface: 589.062	Positive charged surface: 306.646	Negative charged surface: 282.416	Volume: 320.375
Hydrophobic surface: 465.507	Hydrophilic surface: 123.555

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.