MMsINC Database Search


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MMsINC code: MMs00748342

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

S(CCNC(=O)c1nc2c(cc1)cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3029 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.56213	SlogP: 4.06532	Reactive groups: 0

Topological Properties
Globularity: 0.00454011	Sterimol/B1: 2.37762	Sterimol/B2: 2.51224	Sterimol/B3: 3.41294
Sterimol/B4: 7.09641	Sterimol/L: 18.9964

Surface and Volume Properties
Accessible surface: 608.577	Positive charged surface: 340.962	Negative charged surface: 262.331	Volume: 317.25
Hydrophobic surface: 505.636	Hydrophilic surface: 102.941

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.