MMsINC Database Search


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MMsINC code: MMs00855669

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)C)C

InChI:

InChI=1/C17H20N2O3S/c1-18(23(2,21)22)11-13(20)12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,20H,11-12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9322 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.09697	SlogP: 2.3132	Reactive groups: 0

Topological Properties
Globularity: 0.065478	Sterimol/B1: 3.16359	Sterimol/B2: 4.02758	Sterimol/B3: 4.27784
Sterimol/B4: 7.88736	Sterimol/L: 14.6222

Surface and Volume Properties
Accessible surface: 554.421	Positive charged surface: 318.174	Negative charged surface: 225.093	Volume: 313.25
Hydrophobic surface: 484.125	Hydrophilic surface: 70.296

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.