MMsINC Database Search


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MMsINC code: MMs00831105

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C15H18N2O3S/c1-11-12(2)15(7-6-14(11)20-3)21(18,19)17-10-13-5-4-8-16-9-13/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8737 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.10394	SlogP: 2.45194	Reactive groups: 0

Topological Properties
Globularity: 0.141071	Sterimol/B1: 2.1097	Sterimol/B2: 3.78871	Sterimol/B3: 5.05018
Sterimol/B4: 6.70226	Sterimol/L: 15.972

Surface and Volume Properties
Accessible surface: 527.727	Positive charged surface: 352.278	Negative charged surface: 175.449	Volume: 283.125
Hydrophobic surface: 433.299	Hydrophilic surface: 94.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.