MMsINC Database Search


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MMsINC code: MMs00350074

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)Nc2ncccc2)c1NC(=O)CCC

InChI:

InChI=1/C18H21N3O2S/c1-2-7-15(22)21-18-16(12-8-3-4-9-13(12)24-18)17(23)20-14-10-5-6-11-19-14/h5-6,10-11H,2-4,7-9H2,1H3,(H,21,22)(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0768 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.38825	SlogP: 4.01274	Reactive groups: 0

Topological Properties
Globularity: 0.0744895	Sterimol/B1: 3.79333	Sterimol/B2: 3.80895	Sterimol/B3: 5.40127
Sterimol/B4: 8.94125	Sterimol/L: 15.6313

Surface and Volume Properties
Accessible surface: 615.072	Positive charged surface: 427.291	Negative charged surface: 187.781	Volume: 325.625
Hydrophobic surface: 514.505	Hydrophilic surface: 100.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.