MMsINC Database Search


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MMsINC code: MMs03561692

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)NCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.145 kcal/mol

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

Topological Properties
Globularity: 0.0445754	Sterimol/B1: 2.6124	Sterimol/B2: 3.32347	Sterimol/B3: 4.80373
Sterimol/B4: 5.38892	Sterimol/L: 20.3094

Surface and Volume Properties
Accessible surface: 633.468	Positive charged surface: 417.16	Negative charged surface: 216.307	Volume: 326.5
Hydrophobic surface: 460.103	Hydrophilic surface: 173.365

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.