MMsINC Database Search


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MMsINC code: MMs01428126

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

s1cccc1CN(C(=O)c1ccccc1Nc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4835 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.61991	SlogP: 5.0303	Reactive groups: 0

Topological Properties
Globularity: 0.194092	Sterimol/B1: 2.97254	Sterimol/B2: 3.22871	Sterimol/B3: 4.95894
Sterimol/B4: 6.97486	Sterimol/L: 13.3527

Surface and Volume Properties
Accessible surface: 498.7	Positive charged surface: 311.559	Negative charged surface: 187.141	Volume: 316.5
Hydrophobic surface: 449.851	Hydrophilic surface: 48.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.