MMsINC Database Search


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MMsINC code: MMs01569306

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.655 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -4.69104	SlogP: 3.1878	Reactive groups: 0

Topological Properties
Globularity: 0.0565019	Sterimol/B1: 4.13677	Sterimol/B2: 4.2828	Sterimol/B3: 5.31399
Sterimol/B4: 6.75611	Sterimol/L: 17.032

Surface and Volume Properties
Accessible surface: 608.068	Positive charged surface: 405.874	Negative charged surface: 202.194	Volume: 326.375
Hydrophobic surface: 454.52	Hydrophilic surface: 153.548

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.