MMsINC Database Search


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MMsINC code: MMs02568765

Type: Ionized
Formula: C₂₁H₂₅N₂O₃S+

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)C[NH+](CC=C)CC=C)-c1ccccc1

InChI:

InChI=1/C21H24N2O3S/c1-4-12-23(13-5-2)15-19(24)22-20-17(21(25)26-6-3)14-18(27-20)16-10-8-7-9-11-16/h4-5,7-11,14H,1-2,6,12-13,15H2,3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1426 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -5.52206	SlogP: 2.7872	Reactive groups: 0

Topological Properties
Globularity: 0.0921576	Sterimol/B1: 2.56645	Sterimol/B2: 3.15224	Sterimol/B3: 5.9703
Sterimol/B4: 11.7789	Sterimol/L: 16.1036

Surface and Volume Properties
Accessible surface: 716.633	Positive charged surface: 442.701	Negative charged surface: 273.932	Volume: 386.125
Hydrophobic surface: 535.02	Hydrophilic surface: 181.613

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:

MMs02568764
OTAVA-ZINC01930856