MMsINC Database Search


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MMsINC code: MMs03352862

Type: Neutral
Formula: C₁₅H₂₃N₃O₂S

SMILES:

S(CC(=O)N(CC)CC)CC(=O)NC(C)c1ncccc1

InChI:

InChI=1/C15H23N3O2S/c1-4-18(5-2)15(20)11-21-10-14(19)17-12(3)13-8-6-7-9-16-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3294 kcal/mol

Physical Properties
Molecular Weight: 309.434 g/mol	logS: -2.46588	SlogP: 1.9559	Reactive groups: 0

Topological Properties
Globularity: 0.0499849	Sterimol/B1: 2.05256	Sterimol/B2: 2.48998	Sterimol/B3: 5.48682
Sterimol/B4: 5.7306	Sterimol/L: 18.6778

Surface and Volume Properties
Accessible surface: 597.679	Positive charged surface: 412.754	Negative charged surface: 184.926	Volume: 309.125
Hydrophobic surface: 436.897	Hydrophilic surface: 160.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.