MMsINC Database Search


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MMsINC code: MMs00345619

Type: Ionized
Formula: C₁₁H₁₇N₄O₃S+

SMILES:

S(=O)(=O)(NCC[NH+](C)C)c1cc2NC(=O)Nc2cc1

InChI:

InChI=1/C11H16N4O3S/c1-15(2)6-5-12-19(17,18)8-3-4-9-10(7-8)14-11(16)13-9/h3-4,7,12H,5-6H2,1-2H3,(H2,13,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7812 kcal/mol

Physical Properties
Molecular Weight: 285.348 g/mol	logS: -1.31803	SlogP: -0.9332	Reactive groups: 0

Topological Properties
Globularity: 0.0943681	Sterimol/B1: 3.12264	Sterimol/B2: 3.89437	Sterimol/B3: 4.54816
Sterimol/B4: 6.04834	Sterimol/L: 14.2525

Surface and Volume Properties
Accessible surface: 506.359	Positive charged surface: 361.079	Negative charged surface: 145.28	Volume: 254
Hydrophobic surface: 245.794	Hydrophilic surface: 260.565

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00345618
ASINEX-ZINC04510622