MMsINC Database Search


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MMsINC code: MMs03937267

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

S1(OC(C(O1)\C=C\c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C16H14O3S/c17-20-18-15(12-11-13-7-3-1-4-8-13)16(19-20)14-9-5-2-6-10-14/h1-12,15-16H/b12-11+/t15-,16+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4345 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -4.55077	SlogP: 3.5307	Reactive groups: 0

Topological Properties
Globularity: 0.210072	Sterimol/B1: 3.35979	Sterimol/B2: 4.47637	Sterimol/B3: 4.6622
Sterimol/B4: 5.41937	Sterimol/L: 12.8914

Surface and Volume Properties
Accessible surface: 486.686	Positive charged surface: 266.396	Negative charged surface: 220.29	Volume: 262.5
Hydrophobic surface: 380.969	Hydrophilic surface: 105.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.