MMsINC Database Search


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MMsINC code: MMs03681931

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccccc1)c1c(noc1C)C

InChI:

InChI=1/C18H18N2O3S/c1-13-18(14(2)23-19-13)24(21,22)20-17-10-8-16(9-11-17)12-15-6-4-3-5-7-15/h3-11,20H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9567 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.43623	SlogP: 3.68301	Reactive groups: 0

Topological Properties
Globularity: 0.0955319	Sterimol/B1: 2.28299	Sterimol/B2: 3.33053	Sterimol/B3: 4.72523
Sterimol/B4: 6.64881	Sterimol/L: 16.3351

Surface and Volume Properties
Accessible surface: 558.331	Positive charged surface: 298.989	Negative charged surface: 259.342	Volume: 316.75
Hydrophobic surface: 460.666	Hydrophilic surface: 97.665

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.