MMsINC Database Search


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MMsINC code: MMs01574870

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S

SMILES:

S(C(C(=O)N)C)C1=Nc2c(cccc2)C(=O)N1CC(C)C

InChI:

InChI=1/C15H19N3O2S/c1-9(2)8-18-14(20)11-6-4-5-7-12(11)17-15(18)21-10(3)13(16)19/h4-7,9-10H,8H2,1-3H3,(H2,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2582 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -4.46982	SlogP: 2.3929	Reactive groups: 0

Topological Properties
Globularity: 0.0918839	Sterimol/B1: 2.04114	Sterimol/B2: 3.33941	Sterimol/B3: 3.48985
Sterimol/B4: 10.6372	Sterimol/L: 12.5643

Surface and Volume Properties
Accessible surface: 524.931	Positive charged surface: 330.775	Negative charged surface: 194.156	Volume: 289.125
Hydrophobic surface: 325.68	Hydrophilic surface: 199.251

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.