MMsINC Database Search


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MMsINC code: MMs00836405

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S-

SMILES:

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

InChI:

InChI=1/C16H18N2O3S/c1-12-2-6-14(7-3-12)16(19)18-11-10-13-4-8-15(9-5-13)22(17,20)21/h2-9H,10-11H2,1H3,(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)=50.6782 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.0853	SlogP: 1.93909	Reactive groups: 0

Topological Properties
Globularity: 0.0196542	Sterimol/B1: 3.04071	Sterimol/B2: 3.38938	Sterimol/B3: 3.4031
Sterimol/B4: 4.38201	Sterimol/L: 19.4756

Surface and Volume Properties
Accessible surface: 574.501	Positive charged surface: 300.47	Negative charged surface: 274.031	Volume: 294.875
Hydrophobic surface: 425.331	Hydrophilic surface: 149.17

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:

MMs00836404
CHEMDIV-ZINC00182438