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MMsINC code: MMs02687764

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S=C(Nn1c(ccc1CCC(O)=O)-c1ccc(cc1)C)N

InChI:

InChI=1/C15H17N3O2S/c1-10-2-4-11(5-3-10)13-8-6-12(7-9-14(19)20)18(13)17-15(16)21/h2-6,8H,7,9H2,1H3,(H,19,20)(H3,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1595 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.74212	SlogP: 2.26779	Reactive groups: 0

Topological Properties
Globularity: 0.0268207	Sterimol/B1: 3.39462	Sterimol/B2: 3.50539	Sterimol/B3: 4.87509
Sterimol/B4: 5.1794	Sterimol/L: 16.6782

Surface and Volume Properties
Accessible surface: 524.69	Positive charged surface: 295.167	Negative charged surface: 229.523	Volume: 282.75
Hydrophobic surface: 302.995	Hydrophilic surface: 221.695

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02687765
PUBCHEM-ZINC00468589