MMsINC Database Search


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MMsINC code: MMs02124114

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S1C(Cc2cc(Oc3ccccc3)ccc2)C(=O)NC1=O

InChI:

InChI=1/C16H13NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6908 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.95918	SlogP: 3.37297	Reactive groups: 0

Topological Properties
Globularity: 0.0954939	Sterimol/B1: 2.92898	Sterimol/B2: 4.21553	Sterimol/B3: 4.60573
Sterimol/B4: 6.45035	Sterimol/L: 14.4862

Surface and Volume Properties
Accessible surface: 515.147	Positive charged surface: 264.85	Negative charged surface: 250.297	Volume: 268.625
Hydrophobic surface: 354.15	Hydrophilic surface: 160.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.