MMsINC Database Search


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MMsINC code: MMs03624448

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(C/2CCCCCC\C\2=N\O)C(=O)c2c1cccc2

InChI:

InChI=1/C15H18N2O4S/c18-15-11-7-5-6-10-14(11)22(20,21)17(15)13-9-4-2-1-3-8-12(13)16-19/h5-7,10,13,19H,1-4,8-9H2/b16-12-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.745 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.63955	SlogP: 2.3841	Reactive groups: 0

Topological Properties
Globularity: 0.106809	Sterimol/B1: 3.19626	Sterimol/B2: 3.48344	Sterimol/B3: 4.62163
Sterimol/B4: 4.94345	Sterimol/L: 14.1014

Surface and Volume Properties
Accessible surface: 495.652	Positive charged surface: 289.442	Negative charged surface: 206.209	Volume: 278.375
Hydrophobic surface: 365.201	Hydrophilic surface: 130.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.