MMsINC Database Search


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MMsINC code: MMs02093518

Type: Neutral
Formula: C₁₀H₁₀OS

SMILES:

S1CCCC(=O)c2c1cccc2

InChI:

InChI=1/C10H10OS/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.791 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -2.94372	SlogP: 2.7552	Reactive groups: 0

Topological Properties
Globularity: 0.0941339	Sterimol/B1: 2.63623	Sterimol/B2: 3.24614	Sterimol/B3: 3.64582
Sterimol/B4: 4.65739	Sterimol/L: 10.2887

Surface and Volume Properties
Accessible surface: 354.65	Positive charged surface: 197.355	Negative charged surface: 157.295	Volume: 170.75
Hydrophobic surface: 282.046	Hydrophilic surface: 72.604

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.