MMsINC Database Search


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MMsINC code: MMs02660414

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

S1c2c(Oc3c(cccc3)C1C(OCC)=O)cccc2

InChI:

InChI=1/C16H14O3S/c1-2-18-16(17)15-11-7-3-4-8-12(11)19-13-9-5-6-10-14(13)20-15/h3-10,15H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7928 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -5.04677	SlogP: 4.2843	Reactive groups: 0

Topological Properties
Globularity: 0.0511457	Sterimol/B1: 2.56872	Sterimol/B2: 3.74599	Sterimol/B3: 3.80096
Sterimol/B4: 7.86291	Sterimol/L: 14.5387

Surface and Volume Properties
Accessible surface: 507.415	Positive charged surface: 289.989	Negative charged surface: 217.427	Volume: 265.125
Hydrophobic surface: 427.504	Hydrophilic surface: 79.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.