MMsINC Database Search


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MMsINC code: MMs01648872

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(CCC1NC(=O)N(Cc2ccc(cc2)-c2ccccc2)C1=O)C

InChI:

InChI=1/C19H20N2O2S/c1-24-12-11-17-18(22)21(19(23)20-17)13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3974 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.42242	SlogP: 3.7935	Reactive groups: 0

Topological Properties
Globularity: 0.0983061	Sterimol/B1: 2.56219	Sterimol/B2: 3.61718	Sterimol/B3: 4.31809
Sterimol/B4: 8.73418	Sterimol/L: 17.1951

Surface and Volume Properties
Accessible surface: 606.762	Positive charged surface: 334.832	Negative charged surface: 261.151	Volume: 330.125
Hydrophobic surface: 466.676	Hydrophilic surface: 140.086

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.