MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01435034

Type: Ionized
Formula: C₁₄H₂₁N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1cc2CCCCc2cc1

InChI:

InChI=1/C14H20N2O2S/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14/h5-6,11,15H,1-4,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1762 kcal/mol

Physical Properties
Molecular Weight: 281.4 g/mol	logS: -3.06607	SlogP: 0.13304	Reactive groups: 0

Topological Properties
Globularity: 0.1285	Sterimol/B1: 2.45444	Sterimol/B2: 4.0105	Sterimol/B3: 4.33963
Sterimol/B4: 6.11981	Sterimol/L: 13.6862

Surface and Volume Properties
Accessible surface: 495.042	Positive charged surface: 370.136	Negative charged surface: 124.906	Volume: 267.5
Hydrophobic surface: 374.787	Hydrophilic surface: 120.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01435033
ENAMINE-ZINC03426789