MMsINC Database Search


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MMsINC code: MMs00835692

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N(C)c1c2ncccc2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2O2S/c1-13-8-10-15(11-9-13)22(20,21)19(2)16-7-3-5-14-6-4-12-18-17(14)16/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2736 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.18476	SlogP: 3.36832	Reactive groups: 0

Topological Properties
Globularity: 0.118134	Sterimol/B1: 3.77992	Sterimol/B2: 3.99346	Sterimol/B3: 4.48872
Sterimol/B4: 6.49837	Sterimol/L: 13.8268

Surface and Volume Properties
Accessible surface: 505.795	Positive charged surface: 299.193	Negative charged surface: 201.785	Volume: 291.625
Hydrophobic surface: 447.254	Hydrophilic surface: 58.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.