MMsINC Database Search


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MMsINC code: MMs02555528

Type: Neutral
Formula: C₂₀H₂₅NO₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H25NO3S/c1-15-12-16(2)14-21(13-15)25(22,23)20-10-6-18(7-11-20)17-4-8-19(24-3)9-5-17/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5312 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -4.93289	SlogP: 4.0288	Reactive groups: 0

Topological Properties
Globularity: 0.112433	Sterimol/B1: 2.72587	Sterimol/B2: 3.01637	Sterimol/B3: 5.76569
Sterimol/B4: 6.52286	Sterimol/L: 17.2185

Surface and Volume Properties
Accessible surface: 590.734	Positive charged surface: 375.61	Negative charged surface: 206.464	Volume: 347.125
Hydrophobic surface: 491.387	Hydrophilic surface: 99.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.