MMsINC Database Search


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MMsINC code: MMs03944058

Type: Neutral
Formula: C₁₇H₁₈S₂

SMILES:

S(C)c1ccc(cc1)C(=CC)c1ccc(SC)cc1

InChI:

InChI=1/C17H18S2/c1-4-17(13-5-9-15(18-2)10-6-13)14-7-11-16(19-3)12-8-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9435 kcal/mol

Physical Properties
Molecular Weight: 286.463 g/mol	logS: -6.63226	SlogP: 5.39929	Reactive groups: 0

Topological Properties
Globularity: 0.129442	Sterimol/B1: 2.56512	Sterimol/B2: 4.00618	Sterimol/B3: 4.22328
Sterimol/B4: 8.35738	Sterimol/L: 15.562

Surface and Volume Properties
Accessible surface: 537.807	Positive charged surface: 284.827	Negative charged surface: 252.979	Volume: 291.75
Hydrophobic surface: 441.19	Hydrophilic surface: 96.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.