MMsINC Database Search


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MMsINC code: MMs02865500

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N(C)c1n(ncc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9489 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.06139	SlogP: 3.00582	Reactive groups: 0

Topological Properties
Globularity: 0.123684	Sterimol/B1: 3.41535	Sterimol/B2: 4.37187	Sterimol/B3: 4.84545
Sterimol/B4: 5.2426	Sterimol/L: 15.5362

Surface and Volume Properties
Accessible surface: 541.684	Positive charged surface: 320.561	Negative charged surface: 221.123	Volume: 306.375
Hydrophobic surface: 484.177	Hydrophilic surface: 57.507

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.