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MMsINC code: MMs01665336

Type: Neutral
Formula: C₁₇H₃₀N₄O₃S+2

SMILES:

S(=O)(=O)(NNC(=O)CC[NH+]1CC[NH+](CC1)Cc1ccccc1)CCC

InChI:

InChI=1/C17H28N4O3S/c1-2-14-25(23,24)19-18-17(22)8-9-20-10-12-21(13-11-20)15-16-6-4-3-5-7-16/h3-7,19H,2,8-15H2,1H3,(H,18,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6011 kcal/mol

Physical Properties
Molecular Weight: 370.518 g/mol	logS: -2.04077	SlogP: -2.0129	Reactive groups: 0

Topological Properties
Globularity: 0.0333535	Sterimol/B1: 3.76628	Sterimol/B2: 3.8406	Sterimol/B3: 3.97017
Sterimol/B4: 3.99468	Sterimol/L: 23.0842

Surface and Volume Properties
Accessible surface: 681.147	Positive charged surface: 476.454	Negative charged surface: 204.692	Volume: 364.125
Hydrophobic surface: 484.062	Hydrophilic surface: 197.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01665338
ENAMINE-ZINC06508986