MMsINC Database Search


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MMsINC code: MMs03177778

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)N)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H14N2O3S/c1-9(13(14)16)15-19(17,18)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,15H,1H3,(H2,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6039 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.70651	SlogP: 0.9919	Reactive groups: 0

Topological Properties
Globularity: 0.112226	Sterimol/B1: 2.38578	Sterimol/B2: 3.58336	Sterimol/B3: 5.45765
Sterimol/B4: 5.71727	Sterimol/L: 13.7342

Surface and Volume Properties
Accessible surface: 468.695	Positive charged surface: 239.813	Negative charged surface: 221.769	Volume: 246.125
Hydrophobic surface: 272.205	Hydrophilic surface: 196.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.