MMsINC Database Search


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MMsINC code: MMs03162704

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

s1cccc1C(=O)N(CCC)CC(=O)NCC(=O)Nc1ccccc1

InChI:

InChI=1/C18H21N3O3S/c1-2-10-21(18(24)15-9-6-11-25-15)13-17(23)19-12-16(22)20-14-7-4-3-5-8-14/h3-9,11H,2,10,12-13H2,1H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.663 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.92967	SlogP: 2.3552	Reactive groups: 0

Topological Properties
Globularity: 0.0487229	Sterimol/B1: 2.25086	Sterimol/B2: 3.42899	Sterimol/B3: 3.53539
Sterimol/B4: 10.0634	Sterimol/L: 17.9095

Surface and Volume Properties
Accessible surface: 627.905	Positive charged surface: 382.717	Negative charged surface: 245.188	Volume: 337.5
Hydrophobic surface: 489.968	Hydrophilic surface: 137.937

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.