MMsINC Database Search


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MMsINC code: MMs01982375

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C20H18N2O3S/c1-2-22-17-11-12-18(15-9-6-10-16(19(15)17)20(22)23)26(24,25)21-13-14-7-4-3-5-8-14/h3-12,21H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2955 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.41435	SlogP: 3.5648	Reactive groups: 0

Topological Properties
Globularity: 0.149822	Sterimol/B1: 2.28725	Sterimol/B2: 2.46405	Sterimol/B3: 7.11976
Sterimol/B4: 7.2686	Sterimol/L: 16.2788

Surface and Volume Properties
Accessible surface: 591.863	Positive charged surface: 323.214	Negative charged surface: 261.779	Volume: 333.5
Hydrophobic surface: 451.665	Hydrophilic surface: 140.198

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.