MMsINC Database Search


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MMsINC code: MMs02686750

Type: Neutral
Formula: C₁₈H₂₅NO₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C18H25NO3S/c1-4-13-19(14-5-2)23(20,21)18-12-11-17(22-6-3)15-9-7-8-10-16(15)18/h7-12H,4-6,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1018 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -4.61187	SlogP: 4.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0985761	Sterimol/B1: 2.42006	Sterimol/B2: 2.9195	Sterimol/B3: 5.70073
Sterimol/B4: 8.35181	Sterimol/L: 14.8319

Surface and Volume Properties
Accessible surface: 581.479	Positive charged surface: 370.64	Negative charged surface: 202.51	Volume: 328.125
Hydrophobic surface: 464.566	Hydrophilic surface: 116.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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.