MMsINC Database Search


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MMsINC code: MMs00930456

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0013 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.04994	SlogP: 3.08162	Reactive groups: 0

Topological Properties
Globularity: 0.117185	Sterimol/B1: 2.5668	Sterimol/B2: 2.99297	Sterimol/B3: 5.57678
Sterimol/B4: 6.47244	Sterimol/L: 14.8699

Surface and Volume Properties
Accessible surface: 493.517	Positive charged surface: 255.168	Negative charged surface: 233.219	Volume: 267.625
Hydrophobic surface: 396.089	Hydrophilic surface: 97.428

Pharmacophoric Properties
Hydrogen bond donors: 1	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.