MMsINC Database Search


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MMsINC code: MMs02686801

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C(C)C)c(cc1OC)C

InChI:

InChI=1/C18H23NO3S/c1-13(2)16-11-18(17(22-4)10-14(16)3)23(20,21)19-12-15-8-6-5-7-9-15/h5-11,13,19H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1598 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -5.01942	SlogP: 3.87192	Reactive groups: 0

Topological Properties
Globularity: 0.116614	Sterimol/B1: 3.20484	Sterimol/B2: 3.44751	Sterimol/B3: 6.0318
Sterimol/B4: 6.14648	Sterimol/L: 16.1605

Surface and Volume Properties
Accessible surface: 588.008	Positive charged surface: 358.221	Negative charged surface: 229.787	Volume: 323.125
Hydrophobic surface: 466.342	Hydrophilic surface: 121.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.