MMsINC Database Search


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MMsINC code: MMs01123215

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

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

InChI:

InChI=1/C17H21N3O3S/c1-4-12(2)20(11-15(21)19-17-18-8-9-24-17)16(22)13-6-5-7-14(10-13)23-3/h5-10,12H,4,11H2,1-3H3,(H,18,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.948 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.79939	SlogP: 3.0311	Reactive groups: 0

Topological Properties
Globularity: 0.104526	Sterimol/B1: 2.51095	Sterimol/B2: 3.98366	Sterimol/B3: 4.17962
Sterimol/B4: 7.8108	Sterimol/L: 18.5762

Surface and Volume Properties
Accessible surface: 586.736	Positive charged surface: 382.628	Negative charged surface: 204.108	Volume: 325
Hydrophobic surface: 452.317	Hydrophilic surface: 134.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.