MMsINC Database Search


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MMsINC code: MMs02296253

Type: Neutral
Formula: C₁₈H₁₅NOS₂

SMILES:

S1C(=O)C2(N=C1SCc1ccccc1)CC2c1ccccc1

InChI:

InChI=1/C18H15NOS2/c20-16-18(11-15(18)14-9-5-2-6-10-14)19-17(22-16)21-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5771 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -5.87522	SlogP: 4.7419	Reactive groups: 0

Topological Properties
Globularity: 0.10877	Sterimol/B1: 3.65804	Sterimol/B2: 3.79324	Sterimol/B3: 5.49779
Sterimol/B4: 5.97207	Sterimol/L: 14.3429

Surface and Volume Properties
Accessible surface: 566.528	Positive charged surface: 264.836	Negative charged surface: 301.692	Volume: 304.875
Hydrophobic surface: 409.442	Hydrophilic surface: 157.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.