MMsINC Database Search


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MMsINC code: MMs00620813

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(ccc1O)C

InChI:

InChI=1/C15H13ClN2O2S/c1-9-2-7-13(19)12(8-9)17-15(21)18-14(20)10-3-5-11(16)6-4-10/h2-8,19H,1H3,(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.493 kcal/mol

Physical Properties
Molecular Weight: 320.8 g/mol	logS: -5.66462	SlogP: 3.48082	Reactive groups: 0

Topological Properties
Globularity: 0.0244633	Sterimol/B1: 2.15045	Sterimol/B2: 2.28375	Sterimol/B3: 4.02978
Sterimol/B4: 7.01962	Sterimol/L: 17.6118

Surface and Volume Properties
Accessible surface: 540.414	Positive charged surface: 258.917	Negative charged surface: 281.497	Volume: 280.875
Hydrophobic surface: 393.383	Hydrophilic surface: 147.031

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.