MMsINC Database Search


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MMsINC code: MMs01450632

Type: Neutral
Formula: C₁₅H₁₅N₃O₅S

SMILES:

S(C)c1ncccc1C(OCC(=O)NC(=O)NCc1occc1)=O

InChI:

InChI=1/C15H15N3O5S/c1-24-13-11(5-2-6-16-13)14(20)23-9-12(19)18-15(21)17-8-10-4-3-7-22-10/h2-7H,8-9H2,1H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1478 kcal/mol

Physical Properties
Molecular Weight: 349.367 g/mol	logS: -3.7617	SlogP: 1.8457	Reactive groups: 0

Topological Properties
Globularity: 0.0130081	Sterimol/B1: 2.55843	Sterimol/B2: 3.03749	Sterimol/B3: 3.4483
Sterimol/B4: 7.35353	Sterimol/L: 19.864

Surface and Volume Properties
Accessible surface: 618.487	Positive charged surface: 375.239	Negative charged surface: 243.248	Volume: 304.125
Hydrophobic surface: 421.137	Hydrophilic surface: 197.35

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.