MMsINC Database Search


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MMsINC code: MMs02236112

Type: Neutral
Formula: C₁₇H₂₅NO₂S

SMILES:

S(=O)(=O)(NC1C2CCC(C1)(C)C2(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H25NO2S/c1-12-5-7-13(8-6-12)21(19,20)18-15-11-17(4)10-9-14(15)16(17,2)3/h5-8,14-15,18H,9-11H2,1-4H3/t14-,15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2386 kcal/mol

Physical Properties
Molecular Weight: 307.458 g/mol	logS: -4.81331	SlogP: 3.48812	Reactive groups: 0

Topological Properties
Globularity: 0.164843	Sterimol/B1: 2.76232	Sterimol/B2: 3.78625	Sterimol/B3: 4.28744
Sterimol/B4: 7.16913	Sterimol/L: 14.4718

Surface and Volume Properties
Accessible surface: 521.289	Positive charged surface: 315.628	Negative charged surface: 205.661	Volume: 303.375
Hydrophobic surface: 399.796	Hydrophilic surface: 121.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.