MMsINC Database Search


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MMsINC code: MMs02125385

Type: Ionized
Formula: C₁₄H₁₈N₃O₂S+

SMILES:

S(=O)(=O)(N1CC([NH2+]CC1)C)c1c2c(ccc1)cncc2

InChI:

InChI=1/C14H17N3O2S/c1-11-10-17(8-7-16-11)20(18,19)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2827 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -2.13678	SlogP: 0.191	Reactive groups: 0

Topological Properties
Globularity: 0.169498	Sterimol/B1: 2.63087	Sterimol/B2: 3.06779	Sterimol/B3: 5.3254
Sterimol/B4: 6.76353	Sterimol/L: 11.9163

Surface and Volume Properties
Accessible surface: 486.394	Positive charged surface: 332.673	Negative charged surface: 146.506	Volume: 271.875
Hydrophobic surface: 346.86	Hydrophilic surface: 139.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02125384
LOPAC-ZINC00391114