MMsINC Database Search


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MMsINC code: MMs02147073

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N(CCC)C)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C14H18N2O2S/c1-3-10-16(2)19(17,18)14-9-5-6-11-12(14)7-4-8-13(11)15/h4-9H,3,10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3485 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.42618	SlogP: 2.4525	Reactive groups: 0

Topological Properties
Globularity: 0.091531	Sterimol/B1: 2.52445	Sterimol/B2: 4.47817	Sterimol/B3: 5.30224
Sterimol/B4: 5.57388	Sterimol/L: 14.4311

Surface and Volume Properties
Accessible surface: 477.544	Positive charged surface: 297.042	Negative charged surface: 172.14	Volume: 264.25
Hydrophobic surface: 353.859	Hydrophilic surface: 123.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.