MMsINC Database Search


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MMsINC code: MMs00831142

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C)C)c1ccccc1)C

InChI:

InChI=1/C17H20N2O3S/c1-13-8-7-9-15(12-13)18-17(20)14(2)19(23(3,21)22)16-10-5-4-6-11-16/h4-12,14H,1-3H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1799 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.096	SlogP: 2.78822	Reactive groups: 0

Topological Properties
Globularity: 0.177131	Sterimol/B1: 3.97659	Sterimol/B2: 4.90684	Sterimol/B3: 5.01749
Sterimol/B4: 5.31818	Sterimol/L: 14.7309

Surface and Volume Properties
Accessible surface: 563.263	Positive charged surface: 312.009	Negative charged surface: 251.254	Volume: 312.125
Hydrophobic surface: 469.369	Hydrophilic surface: 93.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.