MMsINC Database Search


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MMsINC code: MMs00313078

Type: Ionized
Formula: C₁₈H₂₇N₄O₂S+

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCC[NH+](C)C)NC

InChI:

InChI=1/C18H26N4O2S/c1-19-18(25)22(9-5-8-21(2)3)12-14-10-13-6-7-15(24-4)11-16(13)20-17(14)23/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,19,25)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3695 kcal/mol

Physical Properties
Molecular Weight: 363.506 g/mol	logS: -3.71181	SlogP: 0.3716	Reactive groups: 0

Topological Properties
Globularity: 0.119598	Sterimol/B1: 2.18907	Sterimol/B2: 2.97396	Sterimol/B3: 5.54155
Sterimol/B4: 10.6598	Sterimol/L: 15.797

Surface and Volume Properties
Accessible surface: 635.808	Positive charged surface: 497.046	Negative charged surface: 138.761	Volume: 366.625
Hydrophobic surface: 455.979	Hydrophilic surface: 179.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00313077
ASINEX-ZINC04161994