MMsINC Database Search


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MMsINC code: MMs03009815

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)Nc2ncccc2)c1C(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3734 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.97858	SlogP: 3.41394	Reactive groups: 0

Topological Properties
Globularity: 0.0736937	Sterimol/B1: 3.79709	Sterimol/B2: 3.80594	Sterimol/B3: 5.66261
Sterimol/B4: 8.6771	Sterimol/L: 15.611

Surface and Volume Properties
Accessible surface: 614.294	Positive charged surface: 422.292	Negative charged surface: 192.002	Volume: 326
Hydrophobic surface: 516.055	Hydrophilic surface: 98.239

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.