MMsINC Database Search


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MMsINC code: MMs01153591

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCCC)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C19H20N2O2S/c1-3-10-20-18(22)15-8-5-7-14(11-15)12-24-19-21-17-13(2)6-4-9-16(17)23-19/h4-9,11H,3,10,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7088 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -6.24151	SlogP: 4.83472	Reactive groups: 0

Topological Properties
Globularity: 0.0395534	Sterimol/B1: 2.41332	Sterimol/B2: 4.18005	Sterimol/B3: 4.3002
Sterimol/B4: 6.90397	Sterimol/L: 21.2544

Surface and Volume Properties
Accessible surface: 644.252	Positive charged surface: 390.182	Negative charged surface: 254.071	Volume: 331.75
Hydrophobic surface: 502.226	Hydrophilic surface: 142.026

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.