MMsINC Database Search


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MMsINC code: MMs01431536

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H14N2O3S/c14-13(16)7-8-15-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,15H,7-8H2,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6362 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.26122	SlogP: 0.9935	Reactive groups: 0

Topological Properties
Globularity: 0.112522	Sterimol/B1: 2.76076	Sterimol/B2: 2.93361	Sterimol/B3: 4.93093
Sterimol/B4: 6.3344	Sterimol/L: 14.747

Surface and Volume Properties
Accessible surface: 495.764	Positive charged surface: 264.889	Negative charged surface: 219.804	Volume: 245.375
Hydrophobic surface: 303.3	Hydrophilic surface: 192.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.