MMsINC Database Search


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MMsINC code: MMs03382171

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCNC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18N2O3S/c19-16(13-14-7-3-1-4-8-14)17-11-12-18-22(20,21)15-9-5-2-6-10-15/h1-10,18H,11-13H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1065 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.2248	SlogP: 1.32377	Reactive groups: 0

Topological Properties
Globularity: 0.0569713	Sterimol/B1: 2.83861	Sterimol/B2: 4.10208	Sterimol/B3: 4.18435
Sterimol/B4: 4.82326	Sterimol/L: 17.8636

Surface and Volume Properties
Accessible surface: 587.855	Positive charged surface: 331.668	Negative charged surface: 256.186	Volume: 297
Hydrophobic surface: 461.441	Hydrophilic surface: 126.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.