MMsINC Database Search


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MMsINC code: MMs00088449

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C18H17NO3S/c1-12-7-8-13(2)18(11-12)23(21,22)19-16-9-10-17(20)15-6-4-3-5-14(15)16/h3-11,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1085 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -5.19704	SlogP: 3.96304	Reactive groups: 0

Topological Properties
Globularity: 0.0997636	Sterimol/B1: 2.91224	Sterimol/B2: 3.68819	Sterimol/B3: 4.46448
Sterimol/B4: 7.24608	Sterimol/L: 14.7505

Surface and Volume Properties
Accessible surface: 534.907	Positive charged surface: 273.086	Negative charged surface: 250.271	Volume: 299
Hydrophobic surface: 423.863	Hydrophilic surface: 111.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.