MMsINC Database Search


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MMsINC code: MMs02461060

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S1(Oc2c(cccc2)C(N1c1ccccc1)C)=O

InChI:

InChI=1/C14H13NO2S/c1-11-13-9-5-6-10-14(13)17-18(16)15(11)12-7-3-2-4-8-12/h2-11H,1H3/t11-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2559 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -3.85417	SlogP: 3.3208	Reactive groups: 0

Topological Properties
Globularity: 0.104441	Sterimol/B1: 2.27098	Sterimol/B2: 2.68907	Sterimol/B3: 4.96802
Sterimol/B4: 5.6534	Sterimol/L: 13.7682

Surface and Volume Properties
Accessible surface: 444.88	Positive charged surface: 246.112	Negative charged surface: 198.768	Volume: 237.375
Hydrophobic surface: 370.101	Hydrophilic surface: 74.779

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