MMsINC Database Search


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MMsINC code: MMs00319057

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(CC(=O)N1CCCc2c1cccc2)C=1NC(=O)C(CC)=C(N=1)C

InChI:

InChI=1/C18H21N3O2S/c1-3-14-12(2)19-18(20-17(14)23)24-11-16(22)21-10-6-8-13-7-4-5-9-15(13)21/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.381 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.82885	SlogP: 2.86877	Reactive groups: 0

Topological Properties
Globularity: 0.0228195	Sterimol/B1: 2.09511	Sterimol/B2: 4.17362	Sterimol/B3: 4.26276
Sterimol/B4: 5.12214	Sterimol/L: 18.4036

Surface and Volume Properties
Accessible surface: 587.572	Positive charged surface: 372.264	Negative charged surface: 215.308	Volume: 326
Hydrophobic surface: 432.543	Hydrophilic surface: 155.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.