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MMsINC code: MMs00934552

Type: Ionized
Formula: C₂₀H₂₁N₄O₂S₂+

SMILES:

s1c2c(nc1N(C(=O)c1cc3scnc3cc1)CC[NH+](C)C)cc(OC)cc2

InChI:

InChI=1/C20H20N4O2S2/c1-23(2)8-9-24(19(25)13-4-6-15-18(10-13)27-12-21-15)20-22-16-11-14(26-3)5-7-17(16)28-20/h4-7,10-12H,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.294 kcal/mol

Physical Properties
Molecular Weight: 413.546 g/mol	logS: -5.14472	SlogP: 2.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0651495	Sterimol/B1: 2.21245	Sterimol/B2: 3.0346	Sterimol/B3: 5.26297
Sterimol/B4: 8.28121	Sterimol/L: 19.4181

Surface and Volume Properties
Accessible surface: 667.904	Positive charged surface: 454.158	Negative charged surface: 213.746	Volume: 381.75
Hydrophobic surface: 498.571	Hydrophilic surface: 169.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00934551
CHEMDIV-ZINC04359361