MMsINC Database Search


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MMsINC code: MMs03499608

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

S(Cc1c2c(ccc1)cccc2)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C20H18N2OS/c1-2-23-16-10-11-18-19(12-16)22-20(21-18)24-13-15-8-5-7-14-6-3-4-9-17(14)15/h3-12H,2,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1269 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -7.45109	SlogP: 5.6735	Reactive groups: 0

Topological Properties
Globularity: 0.0346	Sterimol/B1: 3.85198	Sterimol/B2: 4.02528	Sterimol/B3: 4.70896
Sterimol/B4: 5.17399	Sterimol/L: 19.888

Surface and Volume Properties
Accessible surface: 604.322	Positive charged surface: 354.869	Negative charged surface: 240.319	Volume: 324.75
Hydrophobic surface: 487.719	Hydrophilic surface: 116.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.