MMsINC Database Search


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MMsINC code: MMs01446743

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(Cc1c(noc1C)C)CC(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C18H19N3O5S/c1-11-13(12(2)26-20-11)9-27-10-18(24)25-8-17(23)21-7-16(22)19-14-5-3-4-6-15(14)21/h3-6H,7-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.432 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -4.27299	SlogP: 2.31954	Reactive groups: 1

Topological Properties
Globularity: 0.0481397	Sterimol/B1: 2.39205	Sterimol/B2: 3.35316	Sterimol/B3: 6.0737
Sterimol/B4: 6.48521	Sterimol/L: 20.0156

Surface and Volume Properties
Accessible surface: 655.602	Positive charged surface: 381.193	Negative charged surface: 274.409	Volume: 345.75
Hydrophobic surface: 450.278	Hydrophilic surface: 205.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.