MMsINC Database Search


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MMsINC code: MMs01962498

Type: Neutral
Formula: C₁₄H₁₈N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)c1c2c([nH]c1)cccc2)N1CCN(CC1)C

InChI:

InChI=1/C14H18N4O3S/c1-17-6-8-18(9-7-17)22(20,21)16-14(19)12-10-15-13-5-3-2-4-11(12)13/h2-5,10,15H,6-9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.00625 kcal/mol

Physical Properties
Molecular Weight: 322.389 g/mol	logS: -1.8636	SlogP: 0.3899	Reactive groups: 0

Topological Properties
Globularity: 0.156269	Sterimol/B1: 2.33293	Sterimol/B2: 2.35892	Sterimol/B3: 5.58025
Sterimol/B4: 7.91608	Sterimol/L: 13.5544

Surface and Volume Properties
Accessible surface: 523.541	Positive charged surface: 341.676	Negative charged surface: 177.034	Volume: 286.625
Hydrophobic surface: 384.601	Hydrophilic surface: 138.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01962499
IBS-ZINC06662139