MMsINC Database Search


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MMsINC code: MMs02655273

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.294 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.92483	SlogP: 3.0311	Reactive groups: 0

Topological Properties
Globularity: 0.0987851	Sterimol/B1: 2.28205	Sterimol/B2: 2.43256	Sterimol/B3: 4.8795
Sterimol/B4: 10.0892	Sterimol/L: 15.3417

Surface and Volume Properties
Accessible surface: 575.271	Positive charged surface: 375.259	Negative charged surface: 200.011	Volume: 321.5
Hydrophobic surface: 446.983	Hydrophilic surface: 128.288

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.