MMsINC Database Search


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MMsINC code: MMs00877996

Type: Ionized
Formula: C₁₇H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+](CCCC)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C17H25N3O2S/c1-3-5-13-20(4-2)14-12-19-23(21,22)16-10-6-8-15-9-7-11-18-17(15)16/h6-11,19H,3-5,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0639 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -3.05631	SlogP: 1.218	Reactive groups: 0

Topological Properties
Globularity: 0.15129	Sterimol/B1: 2.61277	Sterimol/B2: 4.5747	Sterimol/B3: 4.58203
Sterimol/B4: 7.88431	Sterimol/L: 14.5984

Surface and Volume Properties
Accessible surface: 607.43	Positive charged surface: 396.384	Negative charged surface: 205.053	Volume: 336
Hydrophobic surface: 459.338	Hydrophilic surface: 148.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00877995
CHEMDIV-ZINC02465303