MMsINC Database Search


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MMsINC code: MMs01569380

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(C(C(=O)NC1CC1)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C18H23N3O2S/c1-4-11(2)21-17(23)14-7-5-6-8-15(14)20-18(21)24-12(3)16(22)19-13-9-10-13/h5-8,11-13H,4,9-10H2,1-3H3,(H,19,22)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0919 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -5.04165	SlogP: 3.3287	Reactive groups: 0

Topological Properties
Globularity: 0.0941182	Sterimol/B1: 2.27638	Sterimol/B2: 2.79071	Sterimol/B3: 6.1052
Sterimol/B4: 9.26536	Sterimol/L: 15.7721

Surface and Volume Properties
Accessible surface: 605.962	Positive charged surface: 378.994	Negative charged surface: 226.968	Volume: 336.625
Hydrophobic surface: 431.599	Hydrophilic surface: 174.363

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.