MMsINC Database Search


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MMsINC code: MMs01569645

Type: Neutral
Formula: C₁₆H₁₇N₃O₅S

SMILES:

S=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)CN1C(=O)C

InChI:

InChI=1/C16H17N3O5S/c1-3-24-15(23)11-4-6-12(7-5-11)17-13(21)8-19-14(22)9-18(10(2)20)16(19)25/h4-7H,3,8-9H2,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.583 kcal/mol

Physical Properties
Molecular Weight: 363.394 g/mol	logS: -4.28182	SlogP: 0.7774	Reactive groups: 0

Topological Properties
Globularity: 0.0338118	Sterimol/B1: 3.32332	Sterimol/B2: 4.10863	Sterimol/B3: 4.65695
Sterimol/B4: 5.34892	Sterimol/L: 20.2568

Surface and Volume Properties
Accessible surface: 618.447	Positive charged surface: 367.122	Negative charged surface: 251.325	Volume: 321.25
Hydrophobic surface: 372.944	Hydrophilic surface: 245.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.