MMsINC Database Search


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MMsINC code: MMs02131746

Type: Neutral
Formula: C₁₄H₁₂N₂O₃S

SMILES:

S1(=O)(=O)CC(=O)N(C1c1cccnc1)c1ccccc1

InChI:

InChI=1/C14H12N2O3S/c17-13-10-20(18,19)14(11-5-4-8-15-9-11)16(13)12-6-2-1-3-7-12/h1-9,14H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2508 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -2.13148	SlogP: 1.6373	Reactive groups: 0

Topological Properties
Globularity: 0.277067	Sterimol/B1: 3.43687	Sterimol/B2: 3.86374	Sterimol/B3: 4.00421
Sterimol/B4: 6.42004	Sterimol/L: 11.3215

Surface and Volume Properties
Accessible surface: 466.393	Positive charged surface: 253.488	Negative charged surface: 212.905	Volume: 250.125
Hydrophobic surface: 346.516	Hydrophilic surface: 119.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.