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MMsINC code: MMs01992986

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCN(C)C

InChI:

InChI=1/C18H21N3O2S/c1-21(2)11-10-19-18(23)16(13-15-9-6-12-24-15)20-17(22)14-7-4-3-5-8-14/h3-9,12-13H,10-11H2,1-2H3,(H,19,23)(H,20,22)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.826 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.74741	SlogP: 2.1968	Reactive groups: 0

Topological Properties
Globularity: 0.035012	Sterimol/B1: 2.91099	Sterimol/B2: 3.53843	Sterimol/B3: 5.35464
Sterimol/B4: 7.04497	Sterimol/L: 17.8046

Surface and Volume Properties
Accessible surface: 620.555	Positive charged surface: 395.159	Negative charged surface: 225.396	Volume: 334
Hydrophobic surface: 549.916	Hydrophilic surface: 70.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01992987
IFLAB-ZINC02678704