MMsINC Database Search


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MMsINC code: MMs02159212

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2532 kcal/mol

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

Topological Properties
Globularity: 0.0979008	Sterimol/B1: 2.53924	Sterimol/B2: 3.02131	Sterimol/B3: 4.26509
Sterimol/B4: 5.60045	Sterimol/L: 13.8691

Surface and Volume Properties
Accessible surface: 500.42	Positive charged surface: 329.444	Negative charged surface: 170.976	Volume: 293.875
Hydrophobic surface: 423.054	Hydrophilic surface: 77.366

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.