MMsINC Database Search


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MMsINC code: MMs00604104

Type: Neutral
Formula: C₁₇H₁₆O₂S

SMILES:

S(C(=O)\C=C\c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16O2S/c1-13-3-10-16(11-4-13)20-17(18)12-7-14-5-8-15(19-2)9-6-14/h3-12H,1-2H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6712 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -5.59161	SlogP: 4.33572	Reactive groups: 0

Topological Properties
Globularity: 0.0289503	Sterimol/B1: 3.54069	Sterimol/B2: 3.69924	Sterimol/B3: 3.76677
Sterimol/B4: 4.55556	Sterimol/L: 19.6588

Surface and Volume Properties
Accessible surface: 553.809	Positive charged surface: 315.506	Negative charged surface: 238.303	Volume: 281.875
Hydrophobic surface: 481.849	Hydrophilic surface: 71.96

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.