MMsINC Database Search


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MMsINC code: MMs01717619

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(Cc1occc1)CCNC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H21NO4S/c1-20-15-6-5-13(10-16(15)21-2)11-17(19)18-7-9-23-12-14-4-3-8-22-14/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4047 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.20459	SlogP: 3.15527	Reactive groups: 0

Topological Properties
Globularity: 0.0430715	Sterimol/B1: 2.17131	Sterimol/B2: 2.2391	Sterimol/B3: 5.10691
Sterimol/B4: 7.31853	Sterimol/L: 20.7555

Surface and Volume Properties
Accessible surface: 644.574	Positive charged surface: 451.915	Negative charged surface: 192.659	Volume: 322
Hydrophobic surface: 534.291	Hydrophilic surface: 110.283

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.