MMsINC Database Search


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MMsINC code: MMs02879708

Type: Neutral
Formula: C₁₄H₁₅NO₃S

SMILES:

S1\C(=C\c2ccc(OCCCC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C14H15NO3S/c1-2-3-8-18-11-6-4-10(5-7-11)9-12-13(16)15-14(17)19-12/h4-7,9H,2-3,8H2,1H3,(H,15,16,17)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2225 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -4.18524	SlogP: 3.1894	Reactive groups: 0

Topological Properties
Globularity: 0.0245846	Sterimol/B1: 2.67836	Sterimol/B2: 2.8579	Sterimol/B3: 3.36868
Sterimol/B4: 5.61309	Sterimol/L: 17.1612

Surface and Volume Properties
Accessible surface: 514.773	Positive charged surface: 303.482	Negative charged surface: 211.291	Volume: 258.5
Hydrophobic surface: 323.249	Hydrophilic surface: 191.524

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.