MMsINC Database Search


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MMsINC code: MMs02857406

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S(Oc1c2c(cccc2)cnc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13NO3S/c1-12-6-8-14(9-7-12)21(18,19)20-16-11-17-10-13-4-2-3-5-15(13)16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4997 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.57587	SlogP: 3.31092	Reactive groups: 0

Topological Properties
Globularity: 0.139214	Sterimol/B1: 2.92266	Sterimol/B2: 3.93877	Sterimol/B3: 4.23848
Sterimol/B4: 6.85188	Sterimol/L: 12.3342

Surface and Volume Properties
Accessible surface: 460.819	Positive charged surface: 260.496	Negative charged surface: 194.55	Volume: 265.25
Hydrophobic surface: 374.491	Hydrophilic surface: 86.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.