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MMsINC code: MMs02029542

Type: Neutral
Formula: C₁₆H₁₉N₅O₄S

SMILES:

S(CC(=O)NCCOC)C=1NC(=O)C(NC(=O)c2ccccc2)=C(N=1)N

InChI:

InChI=1/C16H19N5O4S/c1-25-8-7-18-11(22)9-26-16-20-13(17)12(15(24)21-16)19-14(23)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,22)(H,19,23)(H3,17,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7142 kcal/mol

Physical Properties
Molecular Weight: 377.425 g/mol	logS: -4.08179	SlogP: -0.4742	Reactive groups: 0

Topological Properties
Globularity: 0.0204858	Sterimol/B1: 2.12468	Sterimol/B2: 2.55095	Sterimol/B3: 3.58082
Sterimol/B4: 7.37306	Sterimol/L: 21.3339

Surface and Volume Properties
Accessible surface: 660.411	Positive charged surface: 445.682	Negative charged surface: 214.729	Volume: 333.75
Hydrophobic surface: 392.017	Hydrophilic surface: 268.394

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.