MMsINC Database Search


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MMsINC code: MMs03212836

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(C)C1Nc2c(cc(OC)c(OC)c2)C(=O)N2C1C=CC2

InChI:

InChI=1/C15H18N2O3S/c1-19-12-7-9-10(8-13(12)20-2)16-14(21-3)11-5-4-6-17(11)15(9)18/h4-5,7-8,11,14,16H,6H2,1-3H3/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.397 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.99835	SlogP: 2.199	Reactive groups: 0

Topological Properties
Globularity: 0.131164	Sterimol/B1: 2.20627	Sterimol/B2: 2.47354	Sterimol/B3: 4.83318
Sterimol/B4: 7.41054	Sterimol/L: 13.0277

Surface and Volume Properties
Accessible surface: 515.916	Positive charged surface: 375.603	Negative charged surface: 140.313	Volume: 285.375
Hydrophobic surface: 371.888	Hydrophilic surface: 144.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.