MMsINC Database Search


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MMsINC code: MMs02660400

Type: Neutral
Formula: C₁₈H₁₈OS₂

SMILES:

S1CCC(CC1)c1cc2c(cc1)C(=O)c1c(scc1)CC2

InChI:

InChI=1/C18H18OS2/c19-18-15-3-1-13(12-5-8-20-9-6-12)11-14(15)2-4-17-16(18)7-10-21-17/h1,3,7,10-12H,2,4-6,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0057 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.93711	SlogP: 4.68824	Reactive groups: 0

Topological Properties
Globularity: 0.107528	Sterimol/B1: 2.83734	Sterimol/B2: 3.40659	Sterimol/B3: 4.36671
Sterimol/B4: 5.785	Sterimol/L: 16.0786

Surface and Volume Properties
Accessible surface: 526.221	Positive charged surface: 306.258	Negative charged surface: 219.964	Volume: 297.625
Hydrophobic surface: 452.534	Hydrophilic surface: 73.687

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

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Ions/Tautomers related molecules: no related molecules available.