MMsINC Database Search


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MMsINC code: MMs01670603

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)c(O)ccc2)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0056 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -5.51049	SlogP: 3.96304	Reactive groups: 0

Topological Properties
Globularity: 0.288812	Sterimol/B1: 2.50206	Sterimol/B2: 3.2998	Sterimol/B3: 6.34897
Sterimol/B4: 6.69112	Sterimol/L: 13.2987

Surface and Volume Properties
Accessible surface: 534.754	Positive charged surface: 283.933	Negative charged surface: 242.058	Volume: 299.125
Hydrophobic surface: 413.61	Hydrophilic surface: 121.144

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.