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MMsINC code: MMs01977937

Type: Ionized
Formula: C₁₄H₂₇N₃O₂S₂+2

SMILES:

s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NS(=O)(=O)C)C

InChI:

InChI=1/C14H25N3O2S2/c1-4-16-7-9-17(10-8-16)14(13-6-5-11-20-13)12(2)15-21(3,18)19/h5-6,11-12,14-15H,4,7-10H2,1-3H3/p+2/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9619 kcal/mol

Physical Properties
Molecular Weight: 333.521 g/mol	logS: -1.52383	SlogP: -1.3743	Reactive groups: 0

Topological Properties
Globularity: 0.129617	Sterimol/B1: 3.14278	Sterimol/B2: 4.71579	Sterimol/B3: 4.90722
Sterimol/B4: 6.53389	Sterimol/L: 15.2261

Surface and Volume Properties
Accessible surface: 562.083	Positive charged surface: 375.304	Negative charged surface: 186.779	Volume: 322.75
Hydrophobic surface: 422.681	Hydrophilic surface: 139.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs01977936
IFLAB-ZINC00251840