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MMsINC code: MMs03330429

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0059 kcal/mol

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

Topological Properties
Globularity: 0.141995	Sterimol/B1: 2.42812	Sterimol/B2: 4.14557	Sterimol/B3: 4.31247
Sterimol/B4: 8.68804	Sterimol/L: 14.0326

Surface and Volume Properties
Accessible surface: 547.948	Positive charged surface: 326.027	Negative charged surface: 218.44	Volume: 292.375
Hydrophobic surface: 316.332	Hydrophilic surface: 231.616

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

MMs03330430
PUBCHEM-ZINC05633252