MMsINC Database Search


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MMsINC code: MMs00774157

Type: Neutral
Formula: C₁₈H₂₁N₃OS

SMILES:

S(CC(=O)Nc1ccccc1C)c1nc(c2CCCCc2n1)C

InChI:

InChI=1/C18H21N3OS/c1-12-7-3-5-9-15(12)20-17(22)11-23-18-19-13(2)14-8-4-6-10-16(14)21-18/h3,5,7,9H,4,6,8,10-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4415 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -5.46998	SlogP: 3.70298	Reactive groups: 0

Topological Properties
Globularity: 0.0173812	Sterimol/B1: 2.40438	Sterimol/B2: 2.50398	Sterimol/B3: 3.65428
Sterimol/B4: 6.51272	Sterimol/L: 18.852

Surface and Volume Properties
Accessible surface: 599.778	Positive charged surface: 388.549	Negative charged surface: 211.229	Volume: 317.75
Hydrophobic surface: 505.411	Hydrophilic surface: 94.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.