MMsINC Database Search


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MMsINC code: MMs00311964

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCO)NC

InChI:

InChI=1/C16H19N3O4S/c1-17-16(24)19(2-3-20)9-11-6-10-7-13-14(23-5-4-22-13)8-12(10)18-15(11)21/h6-8,20H,2-5,9H2,1H3,(H,17,24)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7912 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -3.63322	SlogP: 0.5919	Reactive groups: 0

Topological Properties
Globularity: 0.0686695	Sterimol/B1: 2.39753	Sterimol/B2: 2.47686	Sterimol/B3: 4.97622
Sterimol/B4: 6.96537	Sterimol/L: 16.3682

Surface and Volume Properties
Accessible surface: 566.063	Positive charged surface: 436.733	Negative charged surface: 129.329	Volume: 310.75
Hydrophobic surface: 394.561	Hydrophilic surface: 171.502

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.