MMsINC Database Search


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MMsINC code: MMs00178996

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C)c(OCC)c(C)c1C

InChI:

InChI=1/C17H22N2O3S/c1-5-22-17-12(2)9-16(13(3)14(17)4)23(20,21)19-11-15-7-6-8-18-10-15/h6-10,19H,5,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0532 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -2.59162	SlogP: 3.15046	Reactive groups: 0

Topological Properties
Globularity: 0.174818	Sterimol/B1: 2.40089	Sterimol/B2: 3.12611	Sterimol/B3: 6.26152
Sterimol/B4: 6.53135	Sterimol/L: 16.3133

Surface and Volume Properties
Accessible surface: 577.496	Positive charged surface: 373.091	Negative charged surface: 204.404	Volume: 320.75
Hydrophobic surface: 457.481	Hydrophilic surface: 120.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.