MMsINC Database Search


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MMsINC code: MMs02336141

Type: Ionized
Formula: C₁₆H₁₆NO₃S-

SMILES:

S(C(C(N)C(=O)[O-])c1cc(O)ccc1)Cc1ccccc1

InChI:

InChI=1/C16H17NO3S/c17-14(16(19)20)15(12-7-4-8-13(18)9-12)21-10-11-5-2-1-3-6-11/h1-9,14-15,18H,10,17H2,(H,19,20)/p-1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9534 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.70392	SlogP: 1.8058	Reactive groups: 0

Topological Properties
Globularity: 0.164538	Sterimol/B1: 3.60236	Sterimol/B2: 4.42808	Sterimol/B3: 4.53531
Sterimol/B4: 7.04456	Sterimol/L: 13.3874

Surface and Volume Properties
Accessible surface: 539.736	Positive charged surface: 285.12	Negative charged surface: 254.616	Volume: 287.125
Hydrophobic surface: 350.789	Hydrophilic surface: 188.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02336140
NCID-ZINC01708268