MMsINC Database Search


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MMsINC code: MMs02650386

Type: Neutral
Formula: C₁₆H₁₃NOS

SMILES:

S(Cc1c2c(nccc2)c(O)cc1)c1ccccc1

InChI:

InChI=1/C16H13NOS/c18-15-9-8-12(14-7-4-10-17-16(14)15)11-19-13-5-2-1-3-6-13/h1-10,18H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2683 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -4.40077	SlogP: 4.4991	Reactive groups: 0

Topological Properties
Globularity: 0.0685228	Sterimol/B1: 3.4808	Sterimol/B2: 4.29542	Sterimol/B3: 4.91201
Sterimol/B4: 5.0125	Sterimol/L: 15.0431

Surface and Volume Properties
Accessible surface: 492.751	Positive charged surface: 277.355	Negative charged surface: 210.447	Volume: 256.75
Hydrophobic surface: 393.561	Hydrophilic surface: 99.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.