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MMsINC code: MMs00311875

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO)NCC

InChI:

InChI=1/C16H19N3O4S/c1-2-17-16(24)19(3-4-20)8-11-5-10-6-13-14(23-9-22-13)7-12(10)18-15(11)21/h5-7,20H,2-4,8-9H2,1H3,(H,17,24)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7933 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -3.66593	SlogP: 0.9395	Reactive groups: 0

Topological Properties
Globularity: 0.0833735	Sterimol/B1: 2.41221	Sterimol/B2: 2.56209	Sterimol/B3: 5.701
Sterimol/B4: 7.08688	Sterimol/L: 16.9793

Surface and Volume Properties
Accessible surface: 573.687	Positive charged surface: 407.865	Negative charged surface: 165.822	Volume: 312.25
Hydrophobic surface: 350.704	Hydrophilic surface: 222.983

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.