MMsINC Database Search


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MMsINC code: MMs02217486

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S

SMILES:

Clc1ccc(NC(=S)c2ccoc2C)cc1C(OC1CCCC1)=O

InChI:

InChI=1/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.569 kcal/mol

Physical Properties
Molecular Weight: 363.865 g/mol	logS: -6.57381	SlogP: 5.12842	Reactive groups: 0

Topological Properties
Globularity: 0.0721635	Sterimol/B1: 2.15282	Sterimol/B2: 2.38425	Sterimol/B3: 4.73425
Sterimol/B4: 9.59252	Sterimol/L: 15.8679

Surface and Volume Properties
Accessible surface: 605.83	Positive charged surface: 325.743	Negative charged surface: 280.087	Volume: 326.75
Hydrophobic surface: 522.773	Hydrophilic surface: 83.057

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.