MMsINC Database Search


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MMsINC code: MMs01655137

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

S1CCC(NC(=O)c2c(noc2C)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C20H18N2O2S/c1-13-18(19(22-24-13)14-7-3-2-4-8-14)20(23)21-16-11-12-25-17-10-6-5-9-15(16)17/h2-10,16H,11-12H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8836 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -6.02584	SlogP: 4.71242	Reactive groups: 0

Topological Properties
Globularity: 0.0532359	Sterimol/B1: 2.55739	Sterimol/B2: 2.71215	Sterimol/B3: 3.93656
Sterimol/B4: 9.48275	Sterimol/L: 15.5761

Surface and Volume Properties
Accessible surface: 564.082	Positive charged surface: 288.032	Negative charged surface: 276.05	Volume: 328.625
Hydrophobic surface: 464.217	Hydrophilic surface: 99.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.