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MMsINC code: MMs03330427

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S

SMILES:

S=C(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)NC(C)C

InChI:

InChI=1/C15H19N3O2S/c1-9(2)17-15(21)18-13(14(19)20)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,13,16H,7H2,1-2H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2005 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -3.5905	SlogP: 2.03607	Reactive groups: 1

Topological Properties
Globularity: 0.199145	Sterimol/B1: 3.43092	Sterimol/B2: 4.4871	Sterimol/B3: 5.27084
Sterimol/B4: 7.58383	Sterimol/L: 12.4492

Surface and Volume Properties
Accessible surface: 534.536	Positive charged surface: 315.613	Negative charged surface: 216.619	Volume: 291.375
Hydrophobic surface: 307.311	Hydrophilic surface: 227.225

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03330428
PUBCHEM-ZINC05633250