MMsINC Database Search


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MMsINC code: MMs03941703

Type: Neutral
Formula: C₁₁H₁₄OS

SMILES:

S(CCC)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C11H14OS/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2976 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -3.24753	SlogP: 3.3913	Reactive groups: 0

Topological Properties
Globularity: 0.0200157	Sterimol/B1: 2.3881	Sterimol/B2: 2.4691	Sterimol/B3: 2.56204
Sterimol/B4: 5.71729	Sterimol/L: 13.9692

Surface and Volume Properties
Accessible surface: 424.648	Positive charged surface: 241.636	Negative charged surface: 183.011	Volume: 200.375
Hydrophobic surface: 325.682	Hydrophilic surface: 98.966

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.