MMsINC Database Search


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MMsINC code: MMs03139371

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C20H16N2O3S/c1-14-7-12-19-18(13-14)21-20(25-19)15-8-10-16(11-9-15)22-26(23,24)17-5-3-2-4-6-17/h2-13,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5499 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -6.83631	SlogP: 4.60402	Reactive groups: 0

Topological Properties
Globularity: 0.0846392	Sterimol/B1: 3.13946	Sterimol/B2: 4.67891	Sterimol/B3: 5.00496
Sterimol/B4: 5.30252	Sterimol/L: 17.2605

Surface and Volume Properties
Accessible surface: 607.566	Positive charged surface: 328.548	Negative charged surface: 279.019	Volume: 332
Hydrophobic surface: 486.749	Hydrophilic surface: 120.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.