MMsINC Database Search


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MMsINC code: MMs00446182

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S

SMILES:

S1CCN=C1NC(=O)C(NC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C15H19N3O2S/c1-10(2)12(14(20)18-15-16-8-9-21-15)17-13(19)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,19)(H,16,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0072 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -4.11309	SlogP: 1.66	Reactive groups: 0

Topological Properties
Globularity: 0.0782073	Sterimol/B1: 2.41298	Sterimol/B2: 3.39948	Sterimol/B3: 3.90329
Sterimol/B4: 7.61439	Sterimol/L: 16.4282

Surface and Volume Properties
Accessible surface: 544.433	Positive charged surface: 346.555	Negative charged surface: 197.878	Volume: 289.75
Hydrophobic surface: 389.348	Hydrophilic surface: 155.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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.