MMsINC Database Search


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MMsINC code: MMs01710746

Type: Ionized
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C([NH+](Cc2ccc(cc2)C)C)C)cc1

InChI:

InChI=1/C18H23N3O3S/c1-13-4-6-15(7-5-13)12-21(3)14(2)18(22)20-16-8-10-17(11-9-16)25(19,23)24/h4-11,14H,12H2,1-3H3,(H3,19,20,22,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6701 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -4.2805	SlogP: 1.27492	Reactive groups: 0

Topological Properties
Globularity: 0.0385573	Sterimol/B1: 2.53838	Sterimol/B2: 3.42985	Sterimol/B3: 3.48671
Sterimol/B4: 7.13229	Sterimol/L: 19.8097

Surface and Volume Properties
Accessible surface: 639.218	Positive charged surface: 358.677	Negative charged surface: 280.542	Volume: 345.75
Hydrophobic surface: 463.311	Hydrophilic surface: 175.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
Chiral centers: 1

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:

MMs01710744
ENAMINE-ZINC06882148