MMsINC Database Search


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MMsINC code: MMs01037886

Type: Neutral
Formula: C₁₈H₂₁NO₄S₂

SMILES:

s1ccc(C)c1CN(C(=O)c1cc(OC)ccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C18H21NO4S2/c1-13-6-8-24-17(13)11-19(15-7-9-25(21,22)12-15)18(20)14-4-3-5-16(10-14)23-2/h3-6,8,10,15H,7,9,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=262.155 kcal/mol

Physical Properties
Molecular Weight: 379.501 g/mol	logS: -3.67222	SlogP: 3.16102	Reactive groups: 0

Topological Properties
Globularity: 0.0882648	Sterimol/B1: 2.32975	Sterimol/B2: 3.66679	Sterimol/B3: 3.67244
Sterimol/B4: 9.08486	Sterimol/L: 15.6069

Surface and Volume Properties
Accessible surface: 564.117	Positive charged surface: 319.958	Negative charged surface: 244.16	Volume: 332.625
Hydrophobic surface: 468.888	Hydrophilic surface: 95.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.