MMsINC Database Search


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MMsINC code: MMs01066389

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C19H18N2O3S/c1-13-11-19(24-20-13)15-7-9-17(10-8-15)25(22,23)21-14(2)12-16-5-3-4-6-18(16)21/h3-11,14H,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1944 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.9883	SlogP: 3.78989	Reactive groups: 0

Topological Properties
Globularity: 0.096283	Sterimol/B1: 2.8263	Sterimol/B2: 4.27004	Sterimol/B3: 5.58594
Sterimol/B4: 5.78982	Sterimol/L: 16.2525

Surface and Volume Properties
Accessible surface: 574.57	Positive charged surface: 304.974	Negative charged surface: 269.596	Volume: 322.875
Hydrophobic surface: 480.468	Hydrophilic surface: 94.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.