MMsINC Database Search


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MMsINC code: MMs03077981

Type: Neutral
Formula: C₁₅H₁₃NO₃S

SMILES:

s1cc(cc1)C(N1Cc2c(cccc2)C1=O)CC(O)=O

InChI:

InChI=1/C15H13NO3S/c17-14(18)7-13(11-5-6-20-9-11)16-8-10-3-1-2-4-12(10)15(16)19/h1-6,9,13H,7-8H2,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7242 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -2.84683	SlogP: 3.2818	Reactive groups: 0

Topological Properties
Globularity: 0.202449	Sterimol/B1: 3.19844	Sterimol/B2: 4.36662	Sterimol/B3: 4.90762
Sterimol/B4: 6.74594	Sterimol/L: 13.0088

Surface and Volume Properties
Accessible surface: 489.017	Positive charged surface: 237.947	Negative charged surface: 251.071	Volume: 260
Hydrophobic surface: 369.467	Hydrophilic surface: 119.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03077982
PUBCHEM-ZINC03855996