MMsINC Database Search


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MMsINC code: MMs02750307

Type: Neutral
Formula: C₁₄H₁₁NO₃S

SMILES:

S(CC(=O)c1ccccc1)c1cccnc1C(O)=O

InChI:

InChI=1/C14H11NO3S/c16-11(10-5-2-1-3-6-10)9-19-12-7-4-8-15-13(12)14(17)18/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.575 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.36971	SlogP: 2.7548	Reactive groups: 0

Topological Properties
Globularity: 0.00364719	Sterimol/B1: 2.36916	Sterimol/B2: 2.38092	Sterimol/B3: 4.25255
Sterimol/B4: 4.95549	Sterimol/L: 15.1538

Surface and Volume Properties
Accessible surface: 485.653	Positive charged surface: 267.242	Negative charged surface: 218.411	Volume: 245.75
Hydrophobic surface: 318.95	Hydrophilic surface: 166.703

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02750308
PUBCHEM-ZINC00987803