MMsINC Database Search


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MMsINC code: MMs02882548

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1c2c(cccc2)c(OCCC)cc1

InChI:

InChI=1/C17H21NO3S/c1-2-13-21-16-9-10-17(15-8-4-3-7-14(15)16)22(19,20)18-11-5-6-12-18/h3-4,7-10H,2,5-6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7706 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.30806	SlogP: 3.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0887691	Sterimol/B1: 3.16412	Sterimol/B2: 3.3222	Sterimol/B3: 4.99825
Sterimol/B4: 6.93833	Sterimol/L: 16.3042

Surface and Volume Properties
Accessible surface: 555.902	Positive charged surface: 355.681	Negative charged surface: 191.265	Volume: 300.5
Hydrophobic surface: 475.515	Hydrophilic surface: 80.387

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.