MMsINC Database Search


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MMsINC code: MMs00855700

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(Cc1ccccc1)c1nc(cc(Oc2ccccc2)n1)C

InChI:

InChI=1/C18H16N2OS/c1-14-12-17(21-16-10-6-3-7-11-16)20-18(19-14)22-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0527 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -6.08614	SlogP: 5.13602	Reactive groups: 0

Topological Properties
Globularity: 0.117225	Sterimol/B1: 2.34966	Sterimol/B2: 3.63319	Sterimol/B3: 3.77292
Sterimol/B4: 9.19953	Sterimol/L: 15.0534

Surface and Volume Properties
Accessible surface: 567.345	Positive charged surface: 319.534	Negative charged surface: 247.811	Volume: 302.375
Hydrophobic surface: 504.644	Hydrophilic surface: 62.701

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.