MMsINC Database Search


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MMsINC code: MMs00842566

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(C(CC)C(=O)NCc1occc1)c1ncccc1C(OCC)=O

InChI:

InChI=1/C17H20N2O4S/c1-3-14(15(20)19-11-12-7-6-10-23-12)24-16-13(8-5-9-18-16)17(21)22-4-2/h5-10,14H,3-4,11H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6833 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.38936	SlogP: 3.3048	Reactive groups: 0

Topological Properties
Globularity: 0.0669135	Sterimol/B1: 2.45664	Sterimol/B2: 2.52549	Sterimol/B3: 5.0414
Sterimol/B4: 9.16571	Sterimol/L: 19.0346

Surface and Volume Properties
Accessible surface: 629.829	Positive charged surface: 407.299	Negative charged surface: 222.53	Volume: 326.125
Hydrophobic surface: 490.33	Hydrophilic surface: 139.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.