MMsINC Database Search


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MMsINC code: MMs02060425

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C15H20N2O3S/c1-2-3-6-16-21(19,20)13-8-11-5-4-7-17-14(18)10-12(9-13)15(11)17/h8-9,16H,2-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7124 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.93267	SlogP: 1.60024	Reactive groups: 0

Topological Properties
Globularity: 0.10856	Sterimol/B1: 2.436	Sterimol/B2: 4.20442	Sterimol/B3: 5.88641
Sterimol/B4: 6.06861	Sterimol/L: 15.3458

Surface and Volume Properties
Accessible surface: 545.947	Positive charged surface: 373.481	Negative charged surface: 172.465	Volume: 284.125
Hydrophobic surface: 390.483	Hydrophilic surface: 155.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.