MMsINC Database Search


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MMsINC code: MMs03406252

Type: Ionized
Formula: C₁₇H₂₅N₃O₂S

SMILES:

S(=O)([O-])(=[NH])c1cc(cc2c1cccc2N(C)C)C[NH+](CCC)C

InChI:

InChI=1/C17H24N3O2S/c1-5-9-20(4)12-13-10-15-14(17(11-13)23(18,21)22)7-6-8-16(15)19(2)3/h6-8,10-11H,5,9,12H2,1-4H3,(H-,18,21,22)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1907 kcal/mol

Physical Properties
Molecular Weight: 335.472 g/mol	logS: -3.81721	SlogP: 1.5685	Reactive groups: 0

Topological Properties
Globularity: 0.0864709	Sterimol/B1: 3.58669	Sterimol/B2: 3.6399	Sterimol/B3: 5.02217
Sterimol/B4: 6.89087	Sterimol/L: 15.7242

Surface and Volume Properties
Accessible surface: 588.837	Positive charged surface: 404.576	Negative charged surface: 177.06	Volume: 332.5
Hydrophobic surface: 435.91	Hydrophilic surface: 152.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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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Parent related molecule:

MMs03406251
PUBCHEM-ZINC05832603