MMsINC Database Search


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MMsINC code: MMs02141998

Type: Neutral
Formula: C₁₇H₁₃NO₃S

SMILES:

s1c2c(cc1C(=O)Nc1cccc(C)c1C(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7656 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -5.45154	SlogP: 4.16022	Reactive groups: 0

Topological Properties
Globularity: 0.0176521	Sterimol/B1: 2.6432	Sterimol/B2: 3.24196	Sterimol/B3: 3.97008
Sterimol/B4: 5.71668	Sterimol/L: 16.6995

Surface and Volume Properties
Accessible surface: 530.589	Positive charged surface: 258.918	Negative charged surface: 266.401	Volume: 281.625
Hydrophobic surface: 418.832	Hydrophilic surface: 111.757

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

MMs02141999
MAYBRIDGE-ZINC00152171