MMsINC Database Search


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MMsINC code: MMs00962259

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C20H25N3O3S/c1-16-9-11-18(12-10-16)23(27(25,26)19-8-5-13-21-14-19)15-20(24)22-17-6-3-2-4-7-17/h5,8-14,17H,2-4,6-7,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3059 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.98179	SlogP: 3.03422	Reactive groups: 0

Topological Properties
Globularity: 0.0907562	Sterimol/B1: 2.19301	Sterimol/B2: 3.38644	Sterimol/B3: 4.38996
Sterimol/B4: 11.4151	Sterimol/L: 16.3086

Surface and Volume Properties
Accessible surface: 654.927	Positive charged surface: 445.7	Negative charged surface: 209.228	Volume: 367.875
Hydrophobic surface: 562.921	Hydrophilic surface: 92.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.