MMsINC Database Search


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MMsINC code: MMs02424884

Type: Neutral
Formula: C₁₈H₁₇NOS₂

SMILES:

S1C(C(Cc2ccccc2)Cc2ccccc2)C(=O)NC1=S

InChI:

InChI=1/C18H17NOS2/c20-17-16(22-18(21)19-17)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5925 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -6.33545	SlogP: 3.60444	Reactive groups: 0

Topological Properties
Globularity: 0.16667	Sterimol/B1: 2.98818	Sterimol/B2: 3.69633	Sterimol/B3: 4.08115
Sterimol/B4: 10.7082	Sterimol/L: 13.1614

Surface and Volume Properties
Accessible surface: 550.416	Positive charged surface: 248.926	Negative charged surface: 301.49	Volume: 307.875
Hydrophobic surface: 379.703	Hydrophilic surface: 170.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.