MMsINC Database Search


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MMsINC code: MMs02858001

Type: Neutral
Formula: C₁₁H₁₂OS

SMILES:

S(=O)(\C=C\C=C\c1ccccc1)C

InChI:

InChI=1/C11H12OS/c1-13(12)10-6-5-9-11-7-3-2-4-8-11/h2-10H,1H3/b9-5+,10-6+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6425 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -2.71093	SlogP: 2.592	Reactive groups: 0

Topological Properties
Globularity: 0.00850519	Sterimol/B1: 2.34267	Sterimol/B2: 2.93105	Sterimol/B3: 3.48482
Sterimol/B4: 4.39474	Sterimol/L: 15.0674

Surface and Volume Properties
Accessible surface: 427.524	Positive charged surface: 230.101	Negative charged surface: 197.423	Volume: 196.375
Hydrophobic surface: 369.701	Hydrophilic surface: 57.823

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.