MMsINC Database Search


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MMsINC code: MMs01819247

Type: Neutral
Formula: C₁₇H₂₃N₃O₃S

SMILES:

S=C(Nc1nc2CC(OCc2cc1C(OCC)=O)(C)C)NCC=C

InChI:

InChI=1/C17H23N3O3S/c1-5-7-18-16(24)20-14-12(15(21)22-6-2)8-11-10-23-17(3,4)9-13(11)19-14/h5,8H,1,6-7,9-10H2,2-4H3,(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.312 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -4.01053	SlogP: 2.84837	Reactive groups: 0

Topological Properties
Globularity: 0.0470404	Sterimol/B1: 2.39413	Sterimol/B2: 3.03582	Sterimol/B3: 3.44835
Sterimol/B4: 12.1038	Sterimol/L: 16.2793

Surface and Volume Properties
Accessible surface: 625.043	Positive charged surface: 429.383	Negative charged surface: 195.66	Volume: 333.125
Hydrophobic surface: 375.108	Hydrophilic surface: 249.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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.