MMsINC Database Search


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MMsINC code: MMs03720691

Type: Neutral
Formula: C₁₄H₁₈N₃O₂S-

SMILES:

S(=O)(=O)(NCC[NH-])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C14H18N3O2S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)20(18,19)16-10-9-15/h3-8,15-16H,9-10H2,1-2H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6889 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -2.7439	SlogP: 1.467	Reactive groups: 0

Topological Properties
Globularity: 0.157556	Sterimol/B1: 2.71136	Sterimol/B2: 2.87512	Sterimol/B3: 6.23168
Sterimol/B4: 6.31596	Sterimol/L: 14.145

Surface and Volume Properties
Accessible surface: 512.409	Positive charged surface: 329.694	Negative charged surface: 176.09	Volume: 272.125
Hydrophobic surface: 378.141	Hydrophilic surface: 134.268

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