MMsINC Database Search


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MMsINC code: MMs01298027

Type: Neutral
Formula: C₁₇H₁₅ClN₂S

SMILES:

Clc1ccc(cc1)C=1NC(=S)N(C=1)c1cc(ccc1C)C

InChI:

InChI=1/C17H15ClN2S/c1-11-3-4-12(2)16(9-11)20-10-15(19-17(20)21)13-5-7-14(18)8-6-13/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8618 kcal/mol

Physical Properties
Molecular Weight: 314.84 g/mol	logS: -6.39932	SlogP: 4.64994	Reactive groups: 0

Topological Properties
Globularity: 0.114711	Sterimol/B1: 2.35213	Sterimol/B2: 4.32755	Sterimol/B3: 4.89084
Sterimol/B4: 7.0728	Sterimol/L: 16.3873

Surface and Volume Properties
Accessible surface: 554.829	Positive charged surface: 255.54	Negative charged surface: 299.289	Volume: 297.875
Hydrophobic surface: 469.055	Hydrophilic surface: 85.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.