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MMsINC code: MMs02645992

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S1CC(N(C1)C(=O)C1CC1)C(=O)NCc1cccnc1

InChI:

InChI=1/C14H17N3O2S/c18-13(16-7-10-2-1-5-15-6-10)12-8-20-9-17(12)14(19)11-3-4-11/h1-2,5-6,11-12H,3-4,7-9H2,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6343 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -1.49453	SlogP: 1.2757	Reactive groups: 0

Topological Properties
Globularity: 0.0631582	Sterimol/B1: 2.80856	Sterimol/B2: 3.68434	Sterimol/B3: 4.53202
Sterimol/B4: 5.52389	Sterimol/L: 14.9769

Surface and Volume Properties
Accessible surface: 535.021	Positive charged surface: 360.853	Negative charged surface: 174.168	Volume: 274.25
Hydrophobic surface: 372.706	Hydrophilic surface: 162.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.