MMsINC Database Search


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MMsINC code: MMs03241408

Type: Ionized
Formula: C₁₄H₁₄NO₃S-

SMILES:

S(=O)(=O)([O-])C(Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15NO3S/c1-11-7-9-12(10-8-11)14(19(16,17)18)15-13-5-3-2-4-6-13/h2-10,14-15H,1H3,(H,16,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.765 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.39596	SlogP: 2.74642	Reactive groups: 0

Topological Properties
Globularity: 0.118289	Sterimol/B1: 3.08396	Sterimol/B2: 3.54768	Sterimol/B3: 4.22601
Sterimol/B4: 6.3798	Sterimol/L: 14.898

Surface and Volume Properties
Accessible surface: 495.382	Positive charged surface: 238.454	Negative charged surface: 256.928	Volume: 253.75
Hydrophobic surface: 391.138	Hydrophilic surface: 104.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03241407
PUBCHEM-ZINC05330849