MMsINC Database Search


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MMsINC code: MMs00679214

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H17ClN2O3S/c1-3-24-16-8-7-13(10-15(16)19)17(23)21-18(25)20-14-6-4-5-12(9-14)11(2)22/h4-10H,3H2,1-2H3,(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.154 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -6.24251	SlogP: 4.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0143348	Sterimol/B1: 3.12382	Sterimol/B2: 3.6532	Sterimol/B3: 4.19166
Sterimol/B4: 4.94008	Sterimol/L: 20.3699

Surface and Volume Properties
Accessible surface: 636.08	Positive charged surface: 332.545	Negative charged surface: 303.535	Volume: 336
Hydrophobic surface: 462.006	Hydrophilic surface: 174.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.