MMsINC Database Search


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MMsINC code: MMs00593340

Type: Neutral
Formula: C₁₅H₂₁N₃O₃S

SMILES:

S=C(Nc1ccc(OC)cc1)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C15H21N3O3S/c1-3-21-15(19)18-10-8-17(9-11-18)14(22)16-12-4-6-13(20-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,16,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3371 kcal/mol

Physical Properties
Molecular Weight: 323.417 g/mol	logS: -3.44561	SlogP: 2.1661	Reactive groups: 0

Topological Properties
Globularity: 0.119554	Sterimol/B1: 2.10435	Sterimol/B2: 3.66857	Sterimol/B3: 4.28728
Sterimol/B4: 9.22843	Sterimol/L: 15.201

Surface and Volume Properties
Accessible surface: 583.876	Positive charged surface: 414.264	Negative charged surface: 169.612	Volume: 306.25
Hydrophobic surface: 432.209	Hydrophilic surface: 151.667

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.