MMsINC Database Search


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MMsINC code: MMs02700108

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(ccc1OCC)C(C)C

InChI:

InChI=1/C19H25NO3S/c1-5-23-18-12-11-17(14(2)3)13-19(18)24(21,22)20-15(4)16-9-7-6-8-10-16/h6-15,20H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5941 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -5.19992	SlogP: 4.3437	Reactive groups: 0

Topological Properties
Globularity: 0.0784931	Sterimol/B1: 2.45774	Sterimol/B2: 3.62768	Sterimol/B3: 4.44377
Sterimol/B4: 8.18024	Sterimol/L: 16.9715

Surface and Volume Properties
Accessible surface: 588.475	Positive charged surface: 336.194	Negative charged surface: 252.281	Volume: 340.125
Hydrophobic surface: 442.383	Hydrophilic surface: 146.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.