MMsINC Database Search


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MMsINC code: MMs00849082

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S1CC(=O)N(C1c1ccccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H13NO3S/c18-14-10-21-15(11-5-2-1-3-6-11)17(14)13-8-4-7-12(9-13)16(19)20/h1-9,15H,10H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0795 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.23973	SlogP: 3.2589	Reactive groups: 0

Topological Properties
Globularity: 0.295809	Sterimol/B1: 2.5224	Sterimol/B2: 3.07974	Sterimol/B3: 5.57075
Sterimol/B4: 8.76665	Sterimol/L: 12.1608

Surface and Volume Properties
Accessible surface: 493.604	Positive charged surface: 265.433	Negative charged surface: 228.171	Volume: 269.375
Hydrophobic surface: 325.221	Hydrophilic surface: 168.383

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

MMs00849083
CHEMDIV-ZINC00279677