MMsINC Database Search


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MMsINC code: MMs03164937

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NCC(C)C)C

InChI:

InChI=1/C17H20N2O3S/c1-11(2)10-18-17(20)12(3)19-14-8-4-6-13-7-5-9-15(16(13)14)23(19,21)22/h4-9,11-12H,10H2,1-3H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3949 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.58521	SlogP: 2.5092	Reactive groups: 0

Topological Properties
Globularity: 0.0852686	Sterimol/B1: 2.55785	Sterimol/B2: 3.61046	Sterimol/B3: 5.21201
Sterimol/B4: 6.26208	Sterimol/L: 16.4466

Surface and Volume Properties
Accessible surface: 557.162	Positive charged surface: 312.089	Negative charged surface: 234.809	Volume: 306
Hydrophobic surface: 408.355	Hydrophilic surface: 148.807

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.