MMsINC Database Search


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MMsINC code: MMs00783123

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

S(C(CC)C(=O)Nc1ccccc1)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H20N4O3S/c1-3-13(15(22)20-11-8-6-5-7-9-11)25-17-19-10-12(14(18)21-17)16(23)24-4-2/h5-10,13H,3-4H2,1-2H3,(H,20,22)(H2,18,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4573 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -5.17737	SlogP: 2.7449	Reactive groups: 0

Topological Properties
Globularity: 0.147466	Sterimol/B1: 2.23516	Sterimol/B2: 2.63041	Sterimol/B3: 5.74344
Sterimol/B4: 10.6075	Sterimol/L: 14.6585

Surface and Volume Properties
Accessible surface: 637.2	Positive charged surface: 421.245	Negative charged surface: 215.955	Volume: 334.125
Hydrophobic surface: 418.949	Hydrophilic surface: 218.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.