MMsINC Database Search


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MMsINC code: MMs01063884

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H27N3O3S/c1-23(13-20(24)21-14-6-2-3-7-14)27(25,26)15-10-11-19-17(12-15)16-8-4-5-9-18(16)22-19/h10-12,14,22H,2-9,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.973 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -3.80564	SlogP: 2.72594	Reactive groups: 0

Topological Properties
Globularity: 0.0346513	Sterimol/B1: 2.11077	Sterimol/B2: 3.16443	Sterimol/B3: 4.39419
Sterimol/B4: 7.42731	Sterimol/L: 20.3816

Surface and Volume Properties
Accessible surface: 662.27	Positive charged surface: 478.498	Negative charged surface: 178.281	Volume: 368.875
Hydrophobic surface: 548.247	Hydrophilic surface: 114.023

Pharmacophoric Properties
Hydrogen bond donors: 2	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.