MMsINC Database Search


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MMsINC code: MMs01346472

Type: Neutral
Formula: C₂₀H₁₅NOS

SMILES:

s1c2c(nc1-c1ccc(OCc3ccccc3)cc1)cccc2

InChI:

InChI=1/C20H15NOS/c1-2-6-15(7-3-1)14-22-17-12-10-16(11-13-17)20-21-18-8-4-5-9-19(18)23-20/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2768 kcal/mol

Physical Properties
Molecular Weight: 317.412 g/mol	logS: -6.57393	SlogP: 5.8087	Reactive groups: 0

Topological Properties
Globularity: 0.0247958	Sterimol/B1: 3.61716	Sterimol/B2: 3.61851	Sterimol/B3: 4.12744
Sterimol/B4: 4.13167	Sterimol/L: 20.3594

Surface and Volume Properties
Accessible surface: 588.264	Positive charged surface: 307.071	Negative charged surface: 281.193	Volume: 310.125
Hydrophobic surface: 554.252	Hydrophilic surface: 34.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.