MMsINC Database Search


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MMsINC code: MMs02142139

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCc2c1cccc2)c1c(noc1C)C

InChI:

InChI=1/C15H18N2O3S/c1-10-15(11(2)20-16-10)21(18,19)17-14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,14,17H,5,7,9H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0438 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.16475	SlogP: 2.74281	Reactive groups: 0

Topological Properties
Globularity: 0.183913	Sterimol/B1: 3.18093	Sterimol/B2: 3.70531	Sterimol/B3: 4.4187
Sterimol/B4: 6.59944	Sterimol/L: 12.0234

Surface and Volume Properties
Accessible surface: 487.423	Positive charged surface: 263.29	Negative charged surface: 224.133	Volume: 278.875
Hydrophobic surface: 397.622	Hydrophilic surface: 89.801

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.