MMsINC Database Search


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MMsINC code: MMs03941726

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(C(CNC(OCc1ccccc1)=O)c1ccccc1)C(=O)C

InChI:

InChI=1/C18H19NO3S/c1-14(20)23-17(16-10-6-3-7-11-16)12-19-18(21)22-13-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2262 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.76228	SlogP: 4.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0621416	Sterimol/B1: 2.07034	Sterimol/B2: 3.57582	Sterimol/B3: 3.92216
Sterimol/B4: 7.83966	Sterimol/L: 18.1886

Surface and Volume Properties
Accessible surface: 613.109	Positive charged surface: 358.278	Negative charged surface: 254.83	Volume: 319.625
Hydrophobic surface: 502.994	Hydrophilic surface: 110.115

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.