MMsINC Database Search


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MMsINC code: MMs03077968

Type: Neutral
Formula: C₁₅H₁₃NO₃S

SMILES:

s1cccc1C(N1Cc2c(cccc2)C1=O)CC(O)=O

InChI:

InChI=1/C15H13NO3S/c17-14(18)8-12(13-6-3-7-20-13)16-9-10-4-1-2-5-11(10)15(16)19/h1-7,12H,8-9H2,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4765 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -2.99975	SlogP: 3.2818	Reactive groups: 0

Topological Properties
Globularity: 0.171993	Sterimol/B1: 3.26592	Sterimol/B2: 4.29726	Sterimol/B3: 4.41398
Sterimol/B4: 6.83218	Sterimol/L: 13.4648

Surface and Volume Properties
Accessible surface: 488.841	Positive charged surface: 265.009	Negative charged surface: 223.832	Volume: 257
Hydrophobic surface: 385	Hydrophilic surface: 103.841

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

MMs03077969
PUBCHEM-ZINC03855978