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MMsINC code: MMs01791764

Type: Neutral
Formula: C₁₅H₁₇N₃O₅S

SMILES:

S(CCC(NC(=O)CN1C(=O)c2c(NC1=O)cccc2)C(O)=O)C

InChI:

InChI=1/C15H17N3O5S/c1-24-7-6-11(14(21)22)16-12(19)8-18-13(20)9-4-2-3-5-10(9)17-15(18)23/h2-5,11H,6-8H2,1H3,(H,16,19)(H,17,23)(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4408 kcal/mol

Physical Properties
Molecular Weight: 351.383 g/mol	logS: -3.19397	SlogP: 0.9968	Reactive groups: 0

Topological Properties
Globularity: 0.0464499	Sterimol/B1: 1.969	Sterimol/B2: 3.02736	Sterimol/B3: 3.75277
Sterimol/B4: 8.4381	Sterimol/L: 17.6289

Surface and Volume Properties
Accessible surface: 591.318	Positive charged surface: 339.779	Negative charged surface: 251.539	Volume: 304.375
Hydrophobic surface: 339.176	Hydrophilic surface: 252.142

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01791765
IBS-ZINC02127183