MMsINC Database Search


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MMsINC code: MMs00859122

Type: Ionized
Formula: C₁₉H₃₃N₃O₂S+2

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1)CCC

InChI:

InChI=1/C19H31N3O2S/c1-2-16-25(23,24)22-14-12-21(13-15-22)19-8-10-20(11-9-19)17-18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4314 kcal/mol

Physical Properties
Molecular Weight: 367.558 g/mol	logS: -2.21968	SlogP: -0.5594	Reactive groups: 0

Topological Properties
Globularity: 0.0908248	Sterimol/B1: 2.09442	Sterimol/B2: 3.75168	Sterimol/B3: 4.77085
Sterimol/B4: 7.71305	Sterimol/L: 18.1723

Surface and Volume Properties
Accessible surface: 653.042	Positive charged surface: 479.957	Negative charged surface: 173.086	Volume: 376.125
Hydrophobic surface: 535.403	Hydrophilic surface: 117.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00859121
CHEMDIV-ZINC00900320