MMsINC Database Search


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MMsINC code: MMs00027243

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(CC(=O)NC1CC2N(CC1)C(=O)c1c(NC2=O)cccc1)C

InChI:

InChI=1/C16H19N3O3S/c1-23-9-14(20)17-10-6-7-19-13(8-10)15(21)18-12-5-3-2-4-11(12)16(19)22/h2-5,10,13H,6-9H2,1H3,(H,17,20)(H,18,21)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1086 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -3.49278	SlogP: 1.0911	Reactive groups: 0

Topological Properties
Globularity: 0.0415081	Sterimol/B1: 3.21732	Sterimol/B2: 3.40009	Sterimol/B3: 3.69121
Sterimol/B4: 4.6608	Sterimol/L: 18.8002

Surface and Volume Properties
Accessible surface: 563.968	Positive charged surface: 347.111	Negative charged surface: 216.856	Volume: 303
Hydrophobic surface: 394.915	Hydrophilic surface: 169.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.