MMsINC Database Search


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MMsINC code: MMs02154473

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1c2c([nH]cc2)ccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H22N4O3S/c1-15(25)22-16-5-7-17(8-6-16)28(26,27)24-13-11-23(12-14-24)20-4-2-3-19-18(20)9-10-21-19/h2-10,21H,11-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.99 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -3.66838	SlogP: 2.6372	Reactive groups: 0

Topological Properties
Globularity: 0.0534535	Sterimol/B1: 3.33934	Sterimol/B2: 4.18856	Sterimol/B3: 4.27498
Sterimol/B4: 6.31777	Sterimol/L: 20.1016

Surface and Volume Properties
Accessible surface: 653.365	Positive charged surface: 393.672	Negative charged surface: 255.775	Volume: 364.25
Hydrophobic surface: 485.287	Hydrophilic surface: 168.078

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.