MMsINC Database Search


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MMsINC code: MMs00852670

Type: Neutral
Formula: C₂₁H₁₈N₂OS

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C21H18N2OS/c1-13-3-6-15(7-4-13)12-22-20(24)19-11-17-10-16-8-5-14(2)9-18(16)23-21(17)25-19/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7714 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -7.25314	SlogP: 5.26274	Reactive groups: 0

Topological Properties
Globularity: 0.0223895	Sterimol/B1: 2.3717	Sterimol/B2: 3.61736	Sterimol/B3: 3.6183
Sterimol/B4: 7.29736	Sterimol/L: 20.3164

Surface and Volume Properties
Accessible surface: 631.123	Positive charged surface: 332.632	Negative charged surface: 288.418	Volume: 338.25
Hydrophobic surface: 549.573	Hydrophilic surface: 81.55

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.