MMsINC Database Search


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MMsINC code: MMs02285849

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(C)c1nc(Nc2ccccc2OCC)c(cn1)C(OCC)=O

InChI:

InChI=1/C16H19N3O3S/c1-4-21-13-9-7-6-8-12(13)18-14-11(15(20)22-5-2)10-17-16(19-14)23-3/h6-10H,4-5H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6359 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -4.92899	SlogP: 3.5175	Reactive groups: 0

Topological Properties
Globularity: 0.0422915	Sterimol/B1: 2.41218	Sterimol/B2: 3.80166	Sterimol/B3: 3.87671
Sterimol/B4: 10.1938	Sterimol/L: 13.1041

Surface and Volume Properties
Accessible surface: 610.851	Positive charged surface: 417.313	Negative charged surface: 193.537	Volume: 314.875
Hydrophobic surface: 462.644	Hydrophilic surface: 148.207

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.