MMsINC Database Search


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MMsINC code: MMs01535675

Type: Neutral
Formula: C₁₁H₁₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C11H15N3O3S/c12-11(15)9-1-3-10(4-2-9)18(16,17)14-7-5-13-6-8-14/h1-4,13H,5-8H2,(H2,12,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1859 kcal/mol

Physical Properties
Molecular Weight: 270.333 g/mol	logS: -1.44195	SlogP: -1.6468	Reactive groups: 0

Topological Properties
Globularity: 0.24348	Sterimol/B1: 2.71125	Sterimol/B2: 3.52808	Sterimol/B3: 5.37257
Sterimol/B4: 5.63842	Sterimol/L: 12.4799

Surface and Volume Properties
Accessible surface: 448.126	Positive charged surface: 307.882	Negative charged surface: 140.244	Volume: 240.125
Hydrophobic surface: 221.248	Hydrophilic surface: 226.878

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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Ions/Tautomers related molecules

MMs01535676
ENAMINE-ZINC04218674