MMsINC Database Search


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MMsINC code: MMs03431086

Type: Neutral
Formula: C₂₀H₁₅NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)c(O)ccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO3S/c22-20-10-4-7-17-18(20)8-3-9-19(17)21-25(23,24)16-12-11-14-5-1-2-6-15(14)13-16/h1-13,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2917 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -6.44053	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.253458	Sterimol/B1: 3.08742	Sterimol/B2: 3.40195	Sterimol/B3: 6.14703
Sterimol/B4: 6.85221	Sterimol/L: 13.8967

Surface and Volume Properties
Accessible surface: 554.917	Positive charged surface: 270.254	Negative charged surface: 267.235	Volume: 315.375
Hydrophobic surface: 435.179	Hydrophilic surface: 119.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.