MMsINC Database Search


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MMsINC code: MMs02343495

Type: Neutral
Formula: C₁₆H₁₃NOS

SMILES:

S=C1OC2C(N1)c1c(Cc3c2cccc3)cccc1

InChI:

InChI=1/C16H13NOS/c19-16-17-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(14)18-16/h1-8,14-15H,9H2,(H,17,19)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6418 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -5.23041	SlogP: 3.46887	Reactive groups: 0

Topological Properties
Globularity: 0.0585899	Sterimol/B1: 2.73631	Sterimol/B2: 3.40491	Sterimol/B3: 4.17742
Sterimol/B4: 8.45165	Sterimol/L: 12.9315

Surface and Volume Properties
Accessible surface: 462.044	Positive charged surface: 223.691	Negative charged surface: 238.353	Volume: 250.625
Hydrophobic surface: 348.333	Hydrophilic surface: 113.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.