MMsINC Database Search


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MMsINC code: MMs01286894

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S

SMILES:

s1c2cc(ccc2nc1)C(OC(C(=O)NCc1occc1)C)=O

InChI:

InChI=1/C16H14N2O4S/c1-10(15(19)17-8-12-3-2-6-21-12)22-16(20)11-4-5-13-14(7-11)23-9-18-13/h2-7,9-10H,8H2,1H3,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6424 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -4.47097	SlogP: 3.0174	Reactive groups: 0

Topological Properties
Globularity: 0.0429491	Sterimol/B1: 2.28756	Sterimol/B2: 2.39591	Sterimol/B3: 5.3204
Sterimol/B4: 5.41081	Sterimol/L: 19.9706

Surface and Volume Properties
Accessible surface: 584.031	Positive charged surface: 311.521	Negative charged surface: 272.51	Volume: 293.875
Hydrophobic surface: 414.16	Hydrophilic surface: 169.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.