MMsINC Database Search


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MMsINC code: MMs01825103

Type: Neutral
Formula: C₁₈H₁₅NO₃S

SMILES:

S1\C(=C\c2ccc(OCc3ccc(cc3)C)cc2)\C(=O)NC1=O

InChI:

InChI=1/C18H15NO3S/c1-12-2-4-14(5-3-12)11-22-15-8-6-13(7-9-15)10-16-17(20)19-18(21)23-16/h2-10H,11H2,1H3,(H,19,20,21)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5951 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -5.38286	SlogP: 4.16432	Reactive groups: 0

Topological Properties
Globularity: 0.0353573	Sterimol/B1: 2.94042	Sterimol/B2: 3.70684	Sterimol/B3: 3.79473
Sterimol/B4: 4.77854	Sterimol/L: 19.2585

Surface and Volume Properties
Accessible surface: 574.781	Positive charged surface: 302.677	Negative charged surface: 272.104	Volume: 300.125
Hydrophobic surface: 403.464	Hydrophilic surface: 171.317

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.