MMsINC Database Search


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MMsINC code: MMs02845208

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S1(=O)(=O)CCCc2cc(ccc12)C

InChI:

InChI=1/C10H12O2S/c1-8-4-5-10-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3995 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.38513	SlogP: 1.71489	Reactive groups: 0

Topological Properties
Globularity: 0.069164	Sterimol/B1: 2.91341	Sterimol/B2: 3.23667	Sterimol/B3: 3.31776
Sterimol/B4: 4.89985	Sterimol/L: 11.367

Surface and Volume Properties
Accessible surface: 375.231	Positive charged surface: 206.241	Negative charged surface: 168.991	Volume: 181.375
Hydrophobic surface: 307.856	Hydrophilic surface: 67.375

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: no related molecules available.