MMsINC Database Search


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MMsINC code: MMs03808157

Type: Ionized
Formula: C₁₇H₁₂NO₃S-

SMILES:

S1CC(N2C1(c1c(cccc1)C2=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H13NO3S/c19-15-12-8-4-5-9-13(12)17(11-6-2-1-3-7-11)18(15)14(10-22-17)16(20)21/h1-9,14H,10H2,(H,20,21)/p-1/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4927 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.76829	SlogP: 1.5203	Reactive groups: 0

Topological Properties
Globularity: 0.295161	Sterimol/B1: 3.21987	Sterimol/B2: 3.32188	Sterimol/B3: 5.13191
Sterimol/B4: 8.42833	Sterimol/L: 11.8998

Surface and Volume Properties
Accessible surface: 489.101	Positive charged surface: 228.135	Negative charged surface: 260.966	Volume: 278.125
Hydrophobic surface: 351.942	Hydrophilic surface: 137.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03808156
PUBCHEM-ZINC06582317