MMsINC Database Search


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MMsINC code: MMs03487717

Type: Neutral
Formula: C₁₇H₁₃NO₃S

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C17H13NO3S/c1-11-2-6-13(7-3-11)18-16(20)15(22-17(18)21)10-12-4-8-14(19)9-5-12/h2-10,19H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4148 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -4.9205	SlogP: 3.94152	Reactive groups: 0

Topological Properties
Globularity: 0.0766977	Sterimol/B1: 3.11941	Sterimol/B2: 3.42053	Sterimol/B3: 3.63848
Sterimol/B4: 7.769	Sterimol/L: 14.891

Surface and Volume Properties
Accessible surface: 534.739	Positive charged surface: 276.333	Negative charged surface: 258.406	Volume: 282.375
Hydrophobic surface: 380.155	Hydrophilic surface: 154.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.