MMsINC Database Search


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MMsINC code: MMs01356219

Type: Neutral
Formula: C₂₀H₁₆N₂OS

SMILES:

S(CC(=O)c1cc2c(cc1)cccc2)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H16N2OS/c1-13-6-9-17-18(10-13)22-20(21-17)24-12-19(23)16-8-7-14-4-2-3-5-15(14)11-16/h2-11H,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8592 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -7.87877	SlogP: 4.99952	Reactive groups: 0

Topological Properties
Globularity: 0.0030004	Sterimol/B1: 2.23873	Sterimol/B2: 2.37841	Sterimol/B3: 2.51221
Sterimol/B4: 7.21901	Sterimol/L: 19.2408

Surface and Volume Properties
Accessible surface: 603.735	Positive charged surface: 320.119	Negative charged surface: 272.487	Volume: 320
Hydrophobic surface: 482.551	Hydrophilic surface: 121.184

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.