MMsINC Database Search


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MMsINC code: MMs02143305

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)-c1ccccc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.386 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.55713	SlogP: 3.55552	Reactive groups: 0

Topological Properties
Globularity: 0.152284	Sterimol/B1: 2.09401	Sterimol/B2: 2.44226	Sterimol/B3: 5.99659
Sterimol/B4: 9.34594	Sterimol/L: 13.7975

Surface and Volume Properties
Accessible surface: 558.016	Positive charged surface: 313.76	Negative charged surface: 244.255	Volume: 303.375
Hydrophobic surface: 459.829	Hydrophilic surface: 98.187

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.