MMsINC Database Search


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MMsINC code: MMs01677374

Type: Neutral
Formula: C₁₇H₁₂NO₃S-

SMILES:

s1c2cc(OC)ccc2nc1\C=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H13NO3S/c1-21-13-7-8-14-15(10-13)22-16(18-14)9-4-11-2-5-12(6-3-11)17(19)20/h2-10H,1H3,(H,19,20)/p-1/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.943 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.42932	SlogP: 2.8388	Reactive groups: 0

Topological Properties
Globularity: 0.0107753	Sterimol/B1: 2.67167	Sterimol/B2: 2.81463	Sterimol/B3: 3.70308
Sterimol/B4: 4.0464	Sterimol/L: 19.9696

Surface and Volume Properties
Accessible surface: 551.887	Positive charged surface: 289.132	Negative charged surface: 262.755	Volume: 282.75
Hydrophobic surface: 425.741	Hydrophilic surface: 126.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01677375
ENAMINE-ZINC06583240