MMsINC Database Search


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MMsINC code: MMs02658776

Type: Neutral
Formula: C₁₇H₁₈S₂

SMILES:

S1CCSC1(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H18S2/c1-13-3-7-15(8-4-13)17(18-11-12-19-17)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6625 kcal/mol

Physical Properties
Molecular Weight: 286.463 g/mol	logS: -6.26274	SlogP: 5.29604	Reactive groups: 0

Topological Properties
Globularity: 0.180685	Sterimol/B1: 2.70325	Sterimol/B2: 3.62155	Sterimol/B3: 3.68271
Sterimol/B4: 7.92128	Sterimol/L: 13.9526

Surface and Volume Properties
Accessible surface: 524.675	Positive charged surface: 315.421	Negative charged surface: 209.254	Volume: 284.25
Hydrophobic surface: 481.663	Hydrophilic surface: 43.012

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.