MMsINC Database Search


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MMsINC code: MMs01661547

Type: Ionized
Formula: C₁₈H₃₃N₄O₂S+

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NCCC[NH+](CC)CC)c(N)cc1

InChI:

InChI=1/C18H32N4O2S/c1-3-21(4-2)12-8-11-20-18-15-16(9-10-17(18)19)25(23,24)22-13-6-5-7-14-22/h9-10,15,20H,3-8,11-14,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9602 kcal/mol

Physical Properties
Molecular Weight: 369.554 g/mol	logS: -2.29962	SlogP: 1.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0840238	Sterimol/B1: 2.3943	Sterimol/B2: 3.96483	Sterimol/B3: 6.57869
Sterimol/B4: 7.03655	Sterimol/L: 18.0092

Surface and Volume Properties
Accessible surface: 676.277	Positive charged surface: 509.592	Negative charged surface: 166.685	Volume: 374.875
Hydrophobic surface: 486.158	Hydrophilic surface: 190.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01661546
ENAMINE-ZINC06318287