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MMsINC code: MMs02350978

Type: Ionized
Formula: C₁₆H₁₂N₃O₃S₂-

SMILES:

s1cc(nc1-c1nc(sc1)CCNC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H13N3O3S2/c20-14(10-4-2-1-3-5-10)17-7-6-13-18-11(8-23-13)15-19-12(9-24-15)16(21)22/h1-5,8-9H,6-7H2,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9502 kcal/mol

Physical Properties
Molecular Weight: 358.422 g/mol	logS: -3.96869	SlogP: 1.60257	Reactive groups: 0

Topological Properties
Globularity: 0.01261	Sterimol/B1: 2.76954	Sterimol/B2: 2.85889	Sterimol/B3: 3.32462
Sterimol/B4: 5.52784	Sterimol/L: 20.5983

Surface and Volume Properties
Accessible surface: 599.234	Positive charged surface: 272.882	Negative charged surface: 326.353	Volume: 307.375
Hydrophobic surface: 429.984	Hydrophilic surface: 169.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02350977
NCID-ZINC01727402