MMsINC Database Search


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MMsINC code: MMs03330417

Type: Ionized
Formula: C₁₂H₂₁N₄O₂S+

SMILES:

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

InChI:

InChI=1/C12H20N4O2S/c1-10(2)15-6-8-16(9-7-15)12-11(19(13,17)18)4-3-5-14-12/h3-5,10H,6-9H2,1-2H3,(H2,13,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.577 kcal/mol

Physical Properties
Molecular Weight: 285.392 g/mol	logS: -1.26878	SlogP: -1.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0966243	Sterimol/B1: 2.8519	Sterimol/B2: 3.76422	Sterimol/B3: 4.71586
Sterimol/B4: 5.64699	Sterimol/L: 14.2914

Surface and Volume Properties
Accessible surface: 492.441	Positive charged surface: 358.275	Negative charged surface: 134.166	Volume: 269.125
Hydrophobic surface: 317.659	Hydrophilic surface: 174.782

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:

MMs03330416
PUBCHEM-ZINC05633200