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MMsINC code: MMs01042657

Type: Ionized
Formula: C₁₈H₂₅N₄O₃S+

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C18H24N4O3S/c1-20(2)11-9-19-18(23)17-12-15(13-21(17)3)26(24,25)22-10-8-14-6-4-5-7-16(14)22/h4-7,12-13H,8-11H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2028 kcal/mol

Physical Properties
Molecular Weight: 377.489 g/mol	logS: -1.81595	SlogP: 0.00997	Reactive groups: 0

Topological Properties
Globularity: 0.0608415	Sterimol/B1: 2.12919	Sterimol/B2: 2.56566	Sterimol/B3: 5.80798
Sterimol/B4: 7.74468	Sterimol/L: 18.737

Surface and Volume Properties
Accessible surface: 648.081	Positive charged surface: 473.44	Negative charged surface: 174.641	Volume: 359.375
Hydrophobic surface: 473.363	Hydrophilic surface: 174.718

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:

MMs01042656
CHEMDIV-ZINC06819148