MMsINC Database Search


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MMsINC code: MMs02656905

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S=C1N(C=CC=C1C(O)CC(=O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H21NO2S/c1-18(2,3)19-11-7-10-14(17(19)22)16(21)12-15(20)13-8-5-4-6-9-13/h4-11,16,21H,12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.169 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.8261	SlogP: 3.5019	Reactive groups: 0

Topological Properties
Globularity: 0.0891616	Sterimol/B1: 3.02294	Sterimol/B2: 3.61807	Sterimol/B3: 4.26899
Sterimol/B4: 5.83483	Sterimol/L: 15.7685

Surface and Volume Properties
Accessible surface: 553.182	Positive charged surface: 304.702	Negative charged surface: 248.481	Volume: 308.25
Hydrophobic surface: 421.238	Hydrophilic surface: 131.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.