MMsINC Database Search


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MMsINC code: MMs01151399

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1cc(OC)ccc1)CCCOC

InChI:

InChI=1/C17H21N3O4S/c1-23-9-4-8-20(12-15(21)19-17-18-7-10-25-17)16(22)13-5-3-6-14(11-13)24-2/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7685 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -3.28761	SlogP: 2.2691	Reactive groups: 0

Topological Properties
Globularity: 0.0586861	Sterimol/B1: 2.76927	Sterimol/B2: 3.98104	Sterimol/B3: 5.30375
Sterimol/B4: 9.6344	Sterimol/L: 16.0757

Surface and Volume Properties
Accessible surface: 632.128	Positive charged surface: 448.341	Negative charged surface: 183.786	Volume: 336
Hydrophobic surface: 520.761	Hydrophilic surface: 111.367

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.