MMsINC Database Search


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MMsINC code: MMs02707046

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C15H16N2O3S/c1-10(15(18)16(2)3)17-12-8-4-6-11-7-5-9-13(14(11)12)21(17,19)20/h4-10H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4254 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.74847	SlogP: 1.8252	Reactive groups: 0

Topological Properties
Globularity: 0.113723	Sterimol/B1: 2.20857	Sterimol/B2: 4.42761	Sterimol/B3: 5.46481
Sterimol/B4: 5.77171	Sterimol/L: 14.0622

Surface and Volume Properties
Accessible surface: 487.988	Positive charged surface: 286.279	Negative charged surface: 190.326	Volume: 269.75
Hydrophobic surface: 385.972	Hydrophilic surface: 102.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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.