MMsINC Database Search


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MMsINC code: MMs01933755

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(CC(=O)N)c1nc(nc2CC(OCc12)(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C18H21N3O3S/c1-18(2)8-14-13(9-24-18)17(25-10-15(19)22)21-16(20-14)11-4-6-12(23-3)7-5-11/h4-7H,8-10H2,1-3H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.076 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -5.74241	SlogP: 2.84727	Reactive groups: 0

Topological Properties
Globularity: 0.0363392	Sterimol/B1: 2.04631	Sterimol/B2: 3.79101	Sterimol/B3: 4.42113
Sterimol/B4: 9.9111	Sterimol/L: 16.4698

Surface and Volume Properties
Accessible surface: 612.887	Positive charged surface: 412.957	Negative charged surface: 194.805	Volume: 333.5
Hydrophobic surface: 384.296	Hydrophilic surface: 228.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.