MMsINC Database Search


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MMsINC code: MMs01672602

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S1CCN=C1NC(=O)CCNC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H23N3O2S/c1-17(2,3)13-6-4-12(5-7-13)15(22)18-9-8-14(21)20-16-19-10-11-23-16/h4-7H,8-11H2,1-3H3,(H,18,22)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0494 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -5.28384	SlogP: 2.323	Reactive groups: 0

Topological Properties
Globularity: 0.0180832	Sterimol/B1: 2.37519	Sterimol/B2: 4.04444	Sterimol/B3: 4.1607
Sterimol/B4: 4.87404	Sterimol/L: 20.1284

Surface and Volume Properties
Accessible surface: 612.889	Positive charged surface: 412.907	Negative charged surface: 199.981	Volume: 326.75
Hydrophobic surface: 409.366	Hydrophilic surface: 203.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.