MMsINC Database Search


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MMsINC code: MMs01170660

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NCc1c2c(ccnc2)c(cc1)-c1ccccc1)C

InChI:

InChI=1/C17H16N2O2S/c1-22(20,21)19-11-14-7-8-15(13-5-3-2-4-6-13)16-9-10-18-12-17(14)16/h2-10,12,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0749 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.21302	SlogP: 3.2174	Reactive groups: 0

Topological Properties
Globularity: 0.0519259	Sterimol/B1: 2.71398	Sterimol/B2: 4.34026	Sterimol/B3: 4.45496
Sterimol/B4: 5.26738	Sterimol/L: 16.7579

Surface and Volume Properties
Accessible surface: 527.834	Positive charged surface: 295.973	Negative charged surface: 220.572	Volume: 289.75
Hydrophobic surface: 417.586	Hydrophilic surface: 110.248

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.