MMsINC Database Search


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MMsINC code: MMs02297790

Type: Neutral
Formula: C₁₇H₁₈N₃O₃S+

SMILES:

S(C(=O)CC[n+]1ccccc1)c1ccccc1C(=O)NCC(=O)N

InChI:

InChI=1/C17H17N3O3S/c18-15(21)12-19-17(23)13-6-2-3-7-14(13)24-16(22)8-11-20-9-4-1-5-10-20/h1-7,9-10H,8,11-12H2,(H2-,18,19,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4266 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -3.50602	SlogP: 1.1646	Reactive groups: 0

Topological Properties
Globularity: 0.0328593	Sterimol/B1: 2.84649	Sterimol/B2: 3.78903	Sterimol/B3: 5.67579
Sterimol/B4: 7.46543	Sterimol/L: 15.5828

Surface and Volume Properties
Accessible surface: 606.889	Positive charged surface: 382.556	Negative charged surface: 224.333	Volume: 318.25
Hydrophobic surface: 388.047	Hydrophilic surface: 218.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.