MMsINC Database Search


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MMsINC code: MMs02646524

Type: Neutral
Formula: C₁₂H₁₇N₃O₂S

SMILES:

S=C(Nc1ncccc1C(OC)=O)NC(CC)C

InChI:

InChI=1/C12H17N3O2S/c1-4-8(2)14-12(18)15-10-9(11(16)17-3)6-5-7-13-10/h5-8H,4H2,1-3H3,(H2,13,14,15,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7303 kcal/mol

Physical Properties
Molecular Weight: 267.353 g/mol	logS: -2.93587	SlogP: 1.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0847595	Sterimol/B1: 2.04389	Sterimol/B2: 3.85453	Sterimol/B3: 5.53575
Sterimol/B4: 6.68055	Sterimol/L: 13.7516

Surface and Volume Properties
Accessible surface: 506.014	Positive charged surface: 362.022	Negative charged surface: 143.992	Volume: 252.5
Hydrophobic surface: 355.095	Hydrophilic surface: 150.919

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.