MMsINC Database Search


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MMsINC code: MMs03098076

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ncccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H16N2O2S/c20-22(21,19-12-10-16-7-3-4-11-18-16)17-9-8-14-5-1-2-6-15(14)13-17/h1-9,11,13,19H,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.823 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.82489	SlogP: 2.75577	Reactive groups: 0

Topological Properties
Globularity: 0.0753113	Sterimol/B1: 2.95464	Sterimol/B2: 3.0071	Sterimol/B3: 4.45777
Sterimol/B4: 7.33822	Sterimol/L: 16.2059

Surface and Volume Properties
Accessible surface: 556.399	Positive charged surface: 304.439	Negative charged surface: 240.889	Volume: 293.75
Hydrophobic surface: 468.829	Hydrophilic surface: 87.57

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.