MMsINC Database Search


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MMsINC code: MMs00084149

Type: Ionized
Formula: C₁₅H₁₅N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C15H16N2O3S/c16-21(19,20)14-8-6-12(7-9-14)10-11-17-15(18)13-4-2-1-3-5-13/h1-9H,10-11H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4785 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.61138	SlogP: 1.63067	Reactive groups: 0

Topological Properties
Globularity: 0.0225781	Sterimol/B1: 3.0013	Sterimol/B2: 3.35445	Sterimol/B3: 3.53396
Sterimol/B4: 4.12009	Sterimol/L: 18.5096

Surface and Volume Properties
Accessible surface: 547.488	Positive charged surface: 270.247	Negative charged surface: 277.241	Volume: 277.25
Hydrophobic surface: 398.087	Hydrophilic surface: 149.401

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

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Parent related molecule:

MMs00084148
ASINEX-ZINC00172705