MMsINC Database Search


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MMsINC code: MMs00333844

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C17H21N3O3S/c1-2-20-24(22,23)16-8-5-14(6-9-16)7-10-17(21)19-13-15-4-3-11-18-12-15/h3-6,8-9,11-12,20H,2,7,10,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9971 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.14935	SlogP: 1.89517	Reactive groups: 0

Topological Properties
Globularity: 0.0462615	Sterimol/B1: 2.55502	Sterimol/B2: 3.65742	Sterimol/B3: 4.02588
Sterimol/B4: 5.77935	Sterimol/L: 20.758

Surface and Volume Properties
Accessible surface: 632.531	Positive charged surface: 411.794	Negative charged surface: 220.737	Volume: 325.125
Hydrophobic surface: 455.919	Hydrophilic surface: 176.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.