MMsINC Database Search


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MMsINC code: MMs02055373

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(N2CC(NC(=O)Cc3sccc3)CC2=O)cc1

InChI:

InChI=1/C16H15ClN2O2S/c17-11-3-5-13(6-4-11)19-10-12(8-16(19)21)18-15(20)9-14-2-1-7-22-14/h1-7,12H,8-10H2,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5246 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -4.05464	SlogP: 2.86567	Reactive groups: 0

Topological Properties
Globularity: 0.0302293	Sterimol/B1: 2.22238	Sterimol/B2: 3.69019	Sterimol/B3: 4.51304
Sterimol/B4: 4.79788	Sterimol/L: 19.4772

Surface and Volume Properties
Accessible surface: 570.933	Positive charged surface: 284.738	Negative charged surface: 286.195	Volume: 296
Hydrophobic surface: 496.033	Hydrophilic surface: 74.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.