MMsINC Database Search


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MMsINC code: MMs00631978

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(C(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C17H16N2OS/c1-12(2)21-17-18-15-11-7-6-10-14(15)16(20)19(17)13-8-4-3-5-9-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4956 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -5.61158	SlogP: 4.4761	Reactive groups: 0

Topological Properties
Globularity: 0.11474	Sterimol/B1: 2.323	Sterimol/B2: 3.07741	Sterimol/B3: 4.22922
Sterimol/B4: 9.62097	Sterimol/L: 14.1905

Surface and Volume Properties
Accessible surface: 530.798	Positive charged surface: 309.774	Negative charged surface: 221.024	Volume: 286.875
Hydrophobic surface: 439.839	Hydrophilic surface: 90.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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.