MMsINC Database Search


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MMsINC code: MMs00366079

Type: Neutral
Formula: C₁₉H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN2CCN(CC2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C19H22N4O4S/c20-28(26,27)17-8-6-16(7-9-17)21-18(24)14-22-10-12-23(13-11-22)19(25)15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,24)(H2,20,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.468 kcal/mol

Physical Properties
Molecular Weight: 402.475 g/mol	logS: -3.69479	SlogP: 0.7305	Reactive groups: 0

Topological Properties
Globularity: 0.0490428	Sterimol/B1: 2.50284	Sterimol/B2: 3.36776	Sterimol/B3: 4.18708
Sterimol/B4: 8.60071	Sterimol/L: 19.1671

Surface and Volume Properties
Accessible surface: 663.86	Positive charged surface: 410.842	Negative charged surface: 253.018	Volume: 358.125
Hydrophobic surface: 458.946	Hydrophilic surface: 204.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00366080
ASINEX-ZINC04725100