MMsINC Database Search


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MMsINC code: MMs01506292

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1c(cnc1NC(=O)c1ccc(OCC)cc1)C

InChI:

InChI=1/C13H14N2O2S/c1-3-17-11-6-4-10(5-7-11)12(16)15-13-14-8-9(2)18-13/h4-8H,3H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4362 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.51722	SlogP: 3.10252	Reactive groups: 0

Topological Properties
Globularity: 0.00690484	Sterimol/B1: 2.37438	Sterimol/B2: 2.51265	Sterimol/B3: 3.07653
Sterimol/B4: 5.04011	Sterimol/L: 17.7684

Surface and Volume Properties
Accessible surface: 503.744	Positive charged surface: 307.969	Negative charged surface: 195.776	Volume: 246.625
Hydrophobic surface: 412.34	Hydrophilic surface: 91.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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.