MMsINC Database Search


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MMsINC code: MMs02075462

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2c3N(CCCc3c1)C(=O)C2C)CC

InChI:

InChI=1/C14H18N2O3S/c1-3-20(18,19)15-11-7-10-5-4-6-16-13(10)12(8-11)9(2)14(16)17/h7-9,15H,3-6H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4501 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -2.41745	SlogP: 1.84447	Reactive groups: 0

Topological Properties
Globularity: 0.138161	Sterimol/B1: 2.46013	Sterimol/B2: 4.71364	Sterimol/B3: 5.30742
Sterimol/B4: 5.48573	Sterimol/L: 13.4399

Surface and Volume Properties
Accessible surface: 499.464	Positive charged surface: 329.401	Negative charged surface: 170.063	Volume: 264.125
Hydrophobic surface: 336.773	Hydrophilic surface: 162.691

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.