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MMsINC code: MMs01033582

Type: Ionized
Formula: C₂₁H₃₃N₄OS+

SMILES:

s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C21H32N4OS/c1-4-24(5-2)12-6-11-22-20(26)17-7-8-18-19(15-17)27-21(23-18)25-13-9-16(3)10-14-25/h7-8,15-16H,4-6,9-14H2,1-3H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4426 kcal/mol

Physical Properties
Molecular Weight: 389.588 g/mol	logS: -4.74433	SlogP: 2.5772	Reactive groups: 0

Topological Properties
Globularity: 0.03619	Sterimol/B1: 2.42951	Sterimol/B2: 3.59953	Sterimol/B3: 5.26612
Sterimol/B4: 6.09881	Sterimol/L: 22.5239

Surface and Volume Properties
Accessible surface: 728.685	Positive charged surface: 544.377	Negative charged surface: 184.308	Volume: 403.25
Hydrophobic surface: 569.613	Hydrophilic surface: 159.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01033581
CHEMDIV-ZINC06806272