MMsINC Database Search


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MMsINC code: MMs01123432

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1cc(OC)ccc1)CC1CC1

InChI:

InChI=1/C17H19N3O3S/c1-23-14-4-2-3-13(9-14)16(22)20(10-12-5-6-12)11-15(21)19-17-18-7-8-24-17/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.602 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -3.57191	SlogP: 2.6426	Reactive groups: 0

Topological Properties
Globularity: 0.0885464	Sterimol/B1: 3.13819	Sterimol/B2: 4.09775	Sterimol/B3: 6.76596
Sterimol/B4: 7.8936	Sterimol/L: 14.4986

Surface and Volume Properties
Accessible surface: 601.114	Positive charged surface: 389.359	Negative charged surface: 211.755	Volume: 321.25
Hydrophobic surface: 457.536	Hydrophilic surface: 143.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.