MMsINC Database Search


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MMsINC code: MMs01654375

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

s1c(CC)c(cc1C(=O)Nc1c2c(nccc2)ccc1)C

InChI:

InChI=1/C17H16N2OS/c1-3-15-11(2)10-16(21-15)17(20)19-14-8-4-7-13-12(14)6-5-9-18-13/h4-10H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3793 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.42571	SlogP: 4.41939	Reactive groups: 0

Topological Properties
Globularity: 0.0219228	Sterimol/B1: 2.43621	Sterimol/B2: 3.15285	Sterimol/B3: 3.55005
Sterimol/B4: 6.84076	Sterimol/L: 15.0292

Surface and Volume Properties
Accessible surface: 535.595	Positive charged surface: 314.506	Negative charged surface: 216.003	Volume: 284.875
Hydrophobic surface: 456.092	Hydrophilic surface: 79.503

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.