MMsINC Database Search


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MMsINC code: MMs00149059

Type: Neutral
Formula: C₂₁H₁₇NO₃S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1c2c(n(c1)CC(OCC)=O)cccc2

InChI:

InChI=1/C21H17NO3S/c1-2-25-20(23)13-22-12-14(15-7-3-5-9-17(15)22)11-19-21(24)16-8-4-6-10-18(16)26-19/h3-12H,2,13H2,1H3/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3317 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.52288	SlogP: 4.8003	Reactive groups: 1

Topological Properties
Globularity: 0.0360642	Sterimol/B1: 2.30292	Sterimol/B2: 2.68814	Sterimol/B3: 3.83948
Sterimol/B4: 10.7875	Sterimol/L: 17.3574

Surface and Volume Properties
Accessible surface: 624.427	Positive charged surface: 349.691	Negative charged surface: 268.311	Volume: 338.25
Hydrophobic surface: 496.457	Hydrophilic surface: 127.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.