MMsINC Database Search


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MMsINC code: MMs01633585

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(N2CCCCCC2)cc1

InChI:

InChI=1/C21H27N3O3S/c1-23(2)28(26,27)20-13-7-17(8-14-20)21(25)22-18-9-11-19(12-10-18)24-15-5-3-4-6-16-24/h7-14H,3-6,15-16H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.333 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -4.15176	SlogP: 3.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0406604	Sterimol/B1: 2.47032	Sterimol/B2: 2.97178	Sterimol/B3: 4.71119
Sterimol/B4: 5.32014	Sterimol/L: 21.2002

Surface and Volume Properties
Accessible surface: 673.685	Positive charged surface: 463.533	Negative charged surface: 210.151	Volume: 384.625
Hydrophobic surface: 572.822	Hydrophilic surface: 100.863

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.