MMsINC Database Search


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MMsINC code: MMs01549350

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1sc2CCCc2c1)C

InChI:

InChI=1/C16H15ClN2O3S/c1-9(15(20)19-14-6-5-11(17)8-18-14)22-16(21)13-7-10-3-2-4-12(10)23-13/h5-9H,2-4H2,1H3,(H,18,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6064 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -4.25792	SlogP: 3.46914	Reactive groups: 0

Topological Properties
Globularity: 0.0250438	Sterimol/B1: 2.20241	Sterimol/B2: 2.41887	Sterimol/B3: 4.27917
Sterimol/B4: 7.43842	Sterimol/L: 19.2228

Surface and Volume Properties
Accessible surface: 606.529	Positive charged surface: 341.897	Negative charged surface: 264.632	Volume: 305.875
Hydrophobic surface: 495.873	Hydrophilic surface: 110.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.