MMsINC Database Search


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MMsINC code: MMs02216247

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1cccc(C)c1NC(=S)Nc1ccccc1

InChI:

InChI=1/C14H13ClN2S/c1-10-6-5-9-12(15)13(10)17-14(18)16-11-7-3-2-4-8-11/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.551 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -5.36345	SlogP: 4.45732	Reactive groups: 0

Topological Properties
Globularity: 0.107353	Sterimol/B1: 2.40867	Sterimol/B2: 3.49347	Sterimol/B3: 3.63702
Sterimol/B4: 6.92711	Sterimol/L: 14.3759

Surface and Volume Properties
Accessible surface: 485.379	Positive charged surface: 237.526	Negative charged surface: 247.852	Volume: 255.875
Hydrophobic surface: 420.283	Hydrophilic surface: 65.096

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