MMsINC Database Search


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MMsINC code: MMs03288282

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

s1cccc1\C=C\C(=O)CC(=O)C

InChI:

InChI=1/C10H10O2S/c1-8(11)7-9(12)4-5-10-3-2-6-13-10/h2-6H,7H2,1H3/b5-4+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8627 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -2.22291	SlogP: 2.3095	Reactive groups: 1

Topological Properties
Globularity: 0.0103644	Sterimol/B1: 2.37616	Sterimol/B2: 2.512	Sterimol/B3: 3.46074
Sterimol/B4: 3.72037	Sterimol/L: 14.4701

Surface and Volume Properties
Accessible surface: 405.335	Positive charged surface: 200.171	Negative charged surface: 205.164	Volume: 184.125
Hydrophobic surface: 339.58	Hydrophilic surface: 65.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03288284
PUBCHEM-ZINC05500606