MMsINC Database Search


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MMsINC code: MMs00621007

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)Cc2ccccc2)ccc1OC

InChI:

InChI=1/C16H15ClN2O2S/c1-21-14-8-7-12(10-13(14)17)18-16(22)19-15(20)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.647 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.6645	SlogP: 3.40427	Reactive groups: 0

Topological Properties
Globularity: 0.0415032	Sterimol/B1: 2.08518	Sterimol/B2: 3.69545	Sterimol/B3: 3.74994
Sterimol/B4: 6.33346	Sterimol/L: 17.7402

Surface and Volume Properties
Accessible surface: 578.559	Positive charged surface: 331.205	Negative charged surface: 247.353	Volume: 300.125
Hydrophobic surface: 465.808	Hydrophilic surface: 112.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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.