MMsINC Database Search


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MMsINC code: MMs00844353

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1c(cccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO3S/c1-13-7-9-16(10-8-13)23(21,22)12-11-17(20)19-18-14(2)5-4-6-15(18)3/h4-10H,11-12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8659 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.19878	SlogP: 3.41436	Reactive groups: 0

Topological Properties
Globularity: 0.0627912	Sterimol/B1: 2.56279	Sterimol/B2: 3.67017	Sterimol/B3: 5.61419
Sterimol/B4: 5.63762	Sterimol/L: 17.8985

Surface and Volume Properties
Accessible surface: 591.6	Positive charged surface: 333.561	Negative charged surface: 258.039	Volume: 317.25
Hydrophobic surface: 506.083	Hydrophilic surface: 85.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.