MMsINC Database Search


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MMsINC code: MMs01733803

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O2S/c1-11-4-7-14(8-5-11)22(20,21)18-13-6-9-16-15(10-13)17-12(2)19(16)3/h4-10,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4281 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -3.82664	SlogP: 3.35014	Reactive groups: 0

Topological Properties
Globularity: 0.142967	Sterimol/B1: 2.147	Sterimol/B2: 3.6176	Sterimol/B3: 4.18107
Sterimol/B4: 8.25042	Sterimol/L: 13.9826

Surface and Volume Properties
Accessible surface: 547.787	Positive charged surface: 327.772	Negative charged surface: 220.015	Volume: 289.375
Hydrophobic surface: 442.351	Hydrophilic surface: 105.436

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.