MMsINC Database Search


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MMsINC code: MMs00344977

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S1\C(=N/CC)\N(CC)C(=O)C1CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H23N3O2S/c1-4-18-17-20(5-2)16(22)14(23-17)11-15(21)19-12(3)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,19,21)/b18-17-/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.458 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -4.1399	SlogP: 2.6892	Reactive groups: 0

Topological Properties
Globularity: 0.0774339	Sterimol/B1: 2.54875	Sterimol/B2: 3.83693	Sterimol/B3: 4.46329
Sterimol/B4: 7.9189	Sterimol/L: 16.9921

Surface and Volume Properties
Accessible surface: 623.834	Positive charged surface: 402.794	Negative charged surface: 221.04	Volume: 329.5
Hydrophobic surface: 465.348	Hydrophilic surface: 158.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.