MMsINC Database Search


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MMsINC code: MMs02755107

Type: Neutral
Formula: C₁₈H₁₅NO₄S

SMILES:

S1\C(=C\c2ccccc2O)\C(=O)N(CCOc2ccccc2)C1=O

InChI:

InChI=1/C18H15NO4S/c20-15-9-5-4-6-13(15)12-16-17(21)19(18(22)24-16)10-11-23-14-7-2-1-3-8-14/h1-9,12,20H,10-11H2/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6479 kcal/mol

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -4.46744	SlogP: 3.5075	Reactive groups: 0

Topological Properties
Globularity: 0.108961	Sterimol/B1: 2.80847	Sterimol/B2: 3.49836	Sterimol/B3: 5.50516
Sterimol/B4: 6.74455	Sterimol/L: 16.699

Surface and Volume Properties
Accessible surface: 577.174	Positive charged surface: 312.23	Negative charged surface: 264.944	Volume: 307.25
Hydrophobic surface: 432.434	Hydrophilic surface: 144.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.