MMsINC Database Search


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MMsINC code: MMs01357525

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H23N3O2S/c1-16(24)21-17-7-9-19(10-8-17)26-15-20(25)23-13-11-22(12-14-23)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.712 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -4.5529	SlogP: 3.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0296585	Sterimol/B1: 2.76482	Sterimol/B2: 3.52611	Sterimol/B3: 3.62935
Sterimol/B4: 7.72401	Sterimol/L: 20.0844

Surface and Volume Properties
Accessible surface: 651.227	Positive charged surface: 404.391	Negative charged surface: 246.835	Volume: 357.25
Hydrophobic surface: 521.005	Hydrophilic surface: 130.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.