MMsINC Database Search


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MMsINC code: MMs00575529

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1cc2CCCN(c2cc1)C(OC)=O

InChI:

InChI=1/C14H20N2O4S/c1-3-8-15-21(18,19)12-6-7-13-11(10-12)5-4-9-16(13)14(17)20-2/h6-7,10,15H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3587 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.3104	SlogP: 1.89387	Reactive groups: 0

Topological Properties
Globularity: 0.129834	Sterimol/B1: 2.16073	Sterimol/B2: 4.10807	Sterimol/B3: 5.44155
Sterimol/B4: 6.41861	Sterimol/L: 15.8025

Surface and Volume Properties
Accessible surface: 551.75	Positive charged surface: 387.169	Negative charged surface: 164.581	Volume: 283.25
Hydrophobic surface: 415.311	Hydrophilic surface: 136.439

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.