MMsINC Database Search


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MMsINC code: MMs00167810

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1c(cccc1C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H25N3O3S/c1-15-5-4-6-16(2)20(15)22-11-13-23(14-12-22)27(25,26)19-9-7-18(8-10-19)21-17(3)24/h4-10H,11-14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.862 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.69942	SlogP: 2.77274	Reactive groups: 0

Topological Properties
Globularity: 0.0937422	Sterimol/B1: 3.63513	Sterimol/B2: 4.1117	Sterimol/B3: 4.14354
Sterimol/B4: 7.60923	Sterimol/L: 17.04

Surface and Volume Properties
Accessible surface: 614.84	Positive charged surface: 384.229	Negative charged surface: 230.611	Volume: 362
Hydrophobic surface: 496.107	Hydrophilic surface: 118.733

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.