MMsINC Database Search


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MMsINC code: MMs01709827

Type: Ionized
Formula: C₂₀H₂₉N₄O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(nc1)N(Cc1cccc(OC)c1OC)C

InChI:

InChI=1/C20H28N4O4S/c1-22-10-12-24(13-11-22)29(25,26)17-8-9-19(21-14-17)23(2)15-16-6-5-7-18(27-3)20(16)28-4/h5-9,14H,10-13,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4196 kcal/mol

Physical Properties
Molecular Weight: 421.542 g/mol	logS: -2.16997	SlogP: 0.5206	Reactive groups: 0

Topological Properties
Globularity: 0.157577	Sterimol/B1: 2.40308	Sterimol/B2: 3.16086	Sterimol/B3: 4.9654
Sterimol/B4: 8.42346	Sterimol/L: 14.5661

Surface and Volume Properties
Accessible surface: 622.025	Positive charged surface: 505.781	Negative charged surface: 116.244	Volume: 403.75
Hydrophobic surface: 501.431	Hydrophilic surface: 120.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs01709826
ENAMINE-ZINC06881484