MMsINC Database Search


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MMsINC code: MMs00388305

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

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

InChI:

InChI=1/C18H21N3O2S/c1-3-14-12(2)17(23)20-18(19-14)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)=55.1864 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.5154	SlogP: 2.86877	Reactive groups: 0

Topological Properties
Globularity: 0.0296378	Sterimol/B1: 1.99367	Sterimol/B2: 2.56699	Sterimol/B3: 4.64551
Sterimol/B4: 6.90566	Sterimol/L: 17.6467

Surface and Volume Properties
Accessible surface: 594.602	Positive charged surface: 371.716	Negative charged surface: 222.887	Volume: 322.375
Hydrophobic surface: 430.535	Hydrophilic surface: 164.067

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.