MMsINC Database Search


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MMsINC code: MMs03866978

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(Cc1cc(OC)c(OC)c(OC)c1)c1nc(ccn1)C

InChI:

InChI=1/C15H18N2O3S/c1-10-5-6-16-15(17-10)21-9-11-7-12(18-2)14(20-4)13(8-11)19-3/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5562 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -4.14331	SlogP: 3.36952	Reactive groups: 0

Topological Properties
Globularity: 0.0552229	Sterimol/B1: 2.41623	Sterimol/B2: 5.62944	Sterimol/B3: 5.92865
Sterimol/B4: 5.93059	Sterimol/L: 17.328

Surface and Volume Properties
Accessible surface: 579.21	Positive charged surface: 453.704	Negative charged surface: 125.506	Volume: 290.625
Hydrophobic surface: 496.318	Hydrophilic surface: 82.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.