MMsINC Database Search


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MMsINC code: MMs01259194

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N(C)C

InChI:

InChI=1/C18H19N3O2S/c1-21(2)18(23)15(20-17(22)16-8-5-9-24-16)10-12-11-19-14-7-4-3-6-13(12)14/h3-9,11,15,19H,10H2,1-2H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3492 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.52353	SlogP: 2.65867	Reactive groups: 0

Topological Properties
Globularity: 0.168863	Sterimol/B1: 1.9896	Sterimol/B2: 3.75369	Sterimol/B3: 4.21029
Sterimol/B4: 10.921	Sterimol/L: 13.9718

Surface and Volume Properties
Accessible surface: 587.724	Positive charged surface: 339.113	Negative charged surface: 244.264	Volume: 325.375
Hydrophobic surface: 491.588	Hydrophilic surface: 96.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.