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MMsINC code: MMs01528300

Type: Ionized
Formula: C₁₅H₂₇N₄O₂S+

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(N)c(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C15H26N4O2S/c1-4-19(5-2)22(20,21)13-6-7-15(14(16)12-13)18-10-8-17(3)9-11-18/h6-7,12H,4-5,8-11,16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4574 kcal/mol

Physical Properties
Molecular Weight: 327.473 g/mol	logS: -1.62349	SlogP: -0.366	Reactive groups: 0

Topological Properties
Globularity: 0.0764438	Sterimol/B1: 2.52877	Sterimol/B2: 2.5446	Sterimol/B3: 5.51067
Sterimol/B4: 5.80592	Sterimol/L: 16.9226

Surface and Volume Properties
Accessible surface: 565.671	Positive charged surface: 436.391	Negative charged surface: 129.279	Volume: 324.625
Hydrophobic surface: 373.502	Hydrophilic surface: 192.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01528299
ENAMINE-ZINC03886991