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MMsINC code: MMs03804578

Type: Ionized
Formula: C₁₇H₁₆NO₃S-

SMILES:

S(C(c1ccccc1)c1ccccc1)CC(NC=O)C(=O)[O-]

InChI:

InChI=1/C17H17NO3S/c19-12-18-15(17(20)21)11-22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,15-16H,11H2,(H,18,19)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6721 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.44336	SlogP: 1.4692	Reactive groups: 0

Topological Properties
Globularity: 0.185055	Sterimol/B1: 2.68638	Sterimol/B2: 3.83256	Sterimol/B3: 3.83504
Sterimol/B4: 9.11203	Sterimol/L: 13.4778

Surface and Volume Properties
Accessible surface: 560.326	Positive charged surface: 301.571	Negative charged surface: 258.755	Volume: 299
Hydrophobic surface: 387.423	Hydrophilic surface: 172.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03804577
PUBCHEM-ZINC06574847