MMsINC Database Search


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MMsINC code: MMs02137913

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(=O)(c1ccccc1CNC(=O)C)c1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO4S/c1-11(18)17-10-12-6-2-4-8-14(12)22(21)15-9-5-3-7-13(15)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8142 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.6218	SlogP: 2.454	Reactive groups: 0

Topological Properties
Globularity: 0.168918	Sterimol/B1: 2.70065	Sterimol/B2: 3.93713	Sterimol/B3: 4.82877
Sterimol/B4: 7.193	Sterimol/L: 13.3422

Surface and Volume Properties
Accessible surface: 510.31	Positive charged surface: 297.506	Negative charged surface: 212.804	Volume: 283.25
Hydrophobic surface: 364.924	Hydrophilic surface: 145.386

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02137914
MAYBRIDGE-ZINC00133998