MMsINC Database Search


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MMsINC code: MMs01655077

Type: Ionized
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C18H23N3O3S/c1-14(18(22)21-13-16-5-3-2-4-6-16)20-12-11-15-7-9-17(10-8-15)25(19,23)24/h2-10,14,20H,11-13H2,1H3,(H3,19,21,22,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7125 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -3.68114	SlogP: 0.73537	Reactive groups: 0

Topological Properties
Globularity: 0.0448399	Sterimol/B1: 2.43116	Sterimol/B2: 3.0953	Sterimol/B3: 4.96646
Sterimol/B4: 6.11415	Sterimol/L: 21.549

Surface and Volume Properties
Accessible surface: 665.864	Positive charged surface: 368.978	Negative charged surface: 296.886	Volume: 344.75
Hydrophobic surface: 479.53	Hydrophilic surface: 186.334

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

search links for this molecule:

Parent related molecule:

MMs01655075
ENAMINE-ZINC06086193