MMsINC Database Search


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MMsINC code: MMs01032244

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(CC(=O)N)C1=Nc2ncccc2C(=O)N1c1ccc(OCC)cc1

InChI:

InChI=1/C17H16N4O3S/c1-2-24-12-7-5-11(6-8-12)21-16(23)13-4-3-9-19-15(13)20-17(21)25-10-14(18)22/h3-9H,2,10H2,1H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4157 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -4.66643	SlogP: 2.3467	Reactive groups: 0

Topological Properties
Globularity: 0.052418	Sterimol/B1: 3.10849	Sterimol/B2: 4.34307	Sterimol/B3: 5.5219
Sterimol/B4: 7.84858	Sterimol/L: 17.1111

Surface and Volume Properties
Accessible surface: 609.586	Positive charged surface: 399.281	Negative charged surface: 210.305	Volume: 318.125
Hydrophobic surface: 382.85	Hydrophilic surface: 226.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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.