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MMsINC code: MMs01961787

Type: Ionized
Formula: C₁₅H₂₁N₄O₃S+

SMILES:

S(=O)(=O)(NC(=O)c1c2c(n(c1)C)cccc2)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H20N4O3S/c1-17-7-9-19(10-8-17)23(21,22)16-15(20)13-11-18(2)14-6-4-3-5-12(13)14/h3-6,11H,7-10H2,1-2H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.04028 kcal/mol

Physical Properties
Molecular Weight: 337.424 g/mol	logS: -1.73322	SlogP: -0.6576	Reactive groups: 0

Topological Properties
Globularity: 0.090409	Sterimol/B1: 2.82888	Sterimol/B2: 3.20419	Sterimol/B3: 5.82897
Sterimol/B4: 7.47361	Sterimol/L: 15.3735

Surface and Volume Properties
Accessible surface: 565.557	Positive charged surface: 390.755	Negative charged surface: 169.921	Volume: 309.5
Hydrophobic surface: 406.922	Hydrophilic surface: 158.635

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:

MMs01961786
IBS-ZINC06661346