MMsINC Database Search


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MMsINC code: MMs03546009

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

S(CC(N)C(O)=O)C1c2c(-c3c(cccc3)C1O)cccc2

InChI:

InChI=1/C17H17NO3S/c18-14(17(20)21)9-22-16-13-8-4-2-6-11(13)10-5-1-3-7-12(10)15(16)19/h1-8,14-16,19H,9,18H2,(H,20,21)/t14-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.12 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.38376	SlogP: 2.7778	Reactive groups: 0

Topological Properties
Globularity: 0.205418	Sterimol/B1: 2.33295	Sterimol/B2: 3.93458	Sterimol/B3: 6.29749
Sterimol/B4: 6.72429	Sterimol/L: 13.5455

Surface and Volume Properties
Accessible surface: 529.365	Positive charged surface: 303.667	Negative charged surface: 220.311	Volume: 288.5
Hydrophobic surface: 325.78	Hydrophilic surface: 203.585

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.