MMsINC Database Search


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MMsINC code: MMs02159211

Type: Neutral
Formula: C₁₇H₂₄S₂

SMILES:

S1Cc2cc(C)c(cc2CSC12CCCCC2C)C

InChI:

InChI=1/C17H24S2/c1-12-8-15-10-18-17(7-5-4-6-14(17)3)19-11-16(15)9-13(12)2/h8-9,14H,4-7,10-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2555 kcal/mol

Physical Properties
Molecular Weight: 292.511 g/mol	logS: -6.14131	SlogP: 6.22264	Reactive groups: 0

Topological Properties
Globularity: 0.0958219	Sterimol/B1: 2.48951	Sterimol/B2: 3.50961	Sterimol/B3: 4.06126
Sterimol/B4: 5.9044	Sterimol/L: 13.8143

Surface and Volume Properties
Accessible surface: 496.793	Positive charged surface: 325.389	Negative charged surface: 171.404	Volume: 295.875
Hydrophobic surface: 422.001	Hydrophilic surface: 74.792

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

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Ions/Tautomers related molecules: no related molecules available.