MMsINC Database Search


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MMsINC code: MMs02690157

Type: Ionized
Formula: C₁₄H₂₅N₄O₂S+

SMILES:

S(=O)(=O)(NCC)c1cccnc1N1CC[NH+](CC1)C(C)C

InChI:

InChI=1/C14H24N4O2S/c1-4-16-21(19,20)13-6-5-7-15-14(13)18-10-8-17(9-11-18)12(2)3/h5-7,12,16H,4,8-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4977 kcal/mol

Physical Properties
Molecular Weight: 313.446 g/mol	logS: -1.20736	SlogP: -0.5069	Reactive groups: 0

Topological Properties
Globularity: 0.16935	Sterimol/B1: 2.14424	Sterimol/B2: 2.66807	Sterimol/B3: 5.41787
Sterimol/B4: 8.09436	Sterimol/L: 14.2839

Surface and Volume Properties
Accessible surface: 524.988	Positive charged surface: 383.341	Negative charged surface: 141.646	Volume: 306.5
Hydrophobic surface: 379.125	Hydrophilic surface: 145.863

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:

MMs02690156
PUBCHEM-ZINC00481383