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MMsINC code: MMs01428276

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S=C(Nc1ccc(cc1)C(=O)C)N1CC(O)CC1C(=O)N

InChI:

InChI=1/C14H17N3O3S/c1-8(18)9-2-4-10(5-3-9)16-14(21)17-7-11(19)6-12(17)13(15)20/h2-5,11-12,19H,6-7H2,1H3,(H2,15,20)(H,16,21)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.302 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -3.51468	SlogP: 0.5065	Reactive groups: 0

Topological Properties
Globularity: 0.054864	Sterimol/B1: 3.10386	Sterimol/B2: 3.8093	Sterimol/B3: 4.53252
Sterimol/B4: 4.86674	Sterimol/L: 15.8442

Surface and Volume Properties
Accessible surface: 526.943	Positive charged surface: 324.803	Negative charged surface: 202.14	Volume: 276.125
Hydrophobic surface: 297.754	Hydrophilic surface: 229.189

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.