MMsINC Database Search


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MMsINC code: MMs02800166

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc2c(n1C)cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H22N4O3S/c1-15(25)16-7-9-17(10-8-16)28(26,27)24-13-11-23(12-14-24)20-21-18-5-3-4-6-19(18)22(20)2/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.1 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -4.39675	SlogP: 2.646	Reactive groups: 0

Topological Properties
Globularity: 0.135586	Sterimol/B1: 2.39358	Sterimol/B2: 4.168	Sterimol/B3: 4.17329
Sterimol/B4: 9.02942	Sterimol/L: 15.7871

Surface and Volume Properties
Accessible surface: 630.073	Positive charged surface: 386.784	Negative charged surface: 243.289	Volume: 365.5
Hydrophobic surface: 499.91	Hydrophilic surface: 130.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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.