MMsINC Database Search


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MMsINC code: MMs02306211

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(O)(=O)(=O)c1ccc(cc1)CN(CC)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5227 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.17835	SlogP: 2.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0952838	Sterimol/B1: 2.36154	Sterimol/B2: 3.59003	Sterimol/B3: 3.74116
Sterimol/B4: 8.59647	Sterimol/L: 14.7041

Surface and Volume Properties
Accessible surface: 523.71	Positive charged surface: 292.927	Negative charged surface: 230.783	Volume: 278.375
Hydrophobic surface: 305.313	Hydrophilic surface: 218.397

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02306212
NCID-ZINC01670121