MMsINC Database Search


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MMsINC code: MMs03439553

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NC(CC)C)C

InChI:

InChI=1/C17H20N2O3S/c1-4-11(2)18-17(20)12(3)19-14-9-5-7-13-8-6-10-15(16(13)14)23(19,21)22/h5-12H,4H2,1-3H3,(H,18,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8242 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.71065	SlogP: 2.6517	Reactive groups: 0

Topological Properties
Globularity: 0.124229	Sterimol/B1: 3.57055	Sterimol/B2: 4.04372	Sterimol/B3: 4.82624
Sterimol/B4: 6.30805	Sterimol/L: 15.2149

Surface and Volume Properties
Accessible surface: 549.66	Positive charged surface: 301.57	Negative charged surface: 237.408	Volume: 304.625
Hydrophobic surface: 405.136	Hydrophilic surface: 144.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.