MMsINC Database Search


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MMsINC code: MMs02655221

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1ccc(OC)cc1)CC1CC1

InChI:

InChI=1/C17H19N3O3S/c1-23-14-6-4-13(5-7-14)16(22)20(10-12-2-3-12)11-15(21)19-17-18-8-9-24-17/h4-9,12H,2-3,10-11H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.219 kcal/mol

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

Topological Properties
Globularity: 0.0897316	Sterimol/B1: 3.10166	Sterimol/B2: 4.16773	Sterimol/B3: 5.2393
Sterimol/B4: 9.27302	Sterimol/L: 14.7575

Surface and Volume Properties
Accessible surface: 597.294	Positive charged surface: 385.133	Negative charged surface: 212.16	Volume: 320.375
Hydrophobic surface: 454.02	Hydrophilic surface: 143.274

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.