MMsINC Database Search


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MMsINC code: MMs02039689

Type: Neutral
Formula: C₁₆H₂₁N₃OS

SMILES:

S(CCNC(=O)C(C)(C)C)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C16H21N3OS/c1-16(2,3)14(20)17-9-10-21-15-18-11-13(19-15)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5763 kcal/mol

Physical Properties
Molecular Weight: 303.43 g/mol	logS: -4.79266	SlogP: 3.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0193434	Sterimol/B1: 3.50889	Sterimol/B2: 3.62374	Sterimol/B3: 3.62457
Sterimol/B4: 4.39651	Sterimol/L: 20.0747

Surface and Volume Properties
Accessible surface: 596.228	Positive charged surface: 374.189	Negative charged surface: 222.039	Volume: 305
Hydrophobic surface: 429.834	Hydrophilic surface: 166.394

Pharmacophoric Properties
Hydrogen bond donors: 3	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.