MMsINC Database Search


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MMsINC code: MMs01978596

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H18N2OS/c1-20-12-18(15-7-3-5-9-17(15)20)23-13-19(22)21-11-10-14-6-2-4-8-16(14)21/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6554 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.6645	SlogP: 4.21887	Reactive groups: 0

Topological Properties
Globularity: 0.00890466	Sterimol/B1: 2.26833	Sterimol/B2: 2.38517	Sterimol/B3: 2.51232
Sterimol/B4: 7.59235	Sterimol/L: 16.757

Surface and Volume Properties
Accessible surface: 571.972	Positive charged surface: 341.901	Negative charged surface: 224.507	Volume: 314.375
Hydrophobic surface: 492.625	Hydrophilic surface: 79.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.