MMsINC Database Search


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MMsINC code: MMs01448858

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H18N2O3S/c1-11-7-12(2)9-14(8-11)16(19)18-10-13-3-5-15(6-4-13)22(17,20)21/h3-9H,10H2,1-2H3,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6132 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.49775	SlogP: 2.47144	Reactive groups: 0

Topological Properties
Globularity: 0.0503273	Sterimol/B1: 1.98999	Sterimol/B2: 3.58865	Sterimol/B3: 3.84717
Sterimol/B4: 7.50693	Sterimol/L: 17.7557

Surface and Volume Properties
Accessible surface: 573.74	Positive charged surface: 298.261	Negative charged surface: 275.479	Volume: 295.5
Hydrophobic surface: 419.998	Hydrophilic surface: 153.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
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:

MMs01448857
ENAMINE-ZINC03448436