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MMsINC code: MMs00834499

Type: Neutral
Formula: C₁₄H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C14H20N4O4S/c15-14(20)10-5-7-18(8-6-10)9-13(19)17-11-1-3-12(4-2-11)23(16,21)22/h1-4,10H,5-9H2,(H2,15,20)(H,17,19)(H2,16,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1517 kcal/mol

Physical Properties
Molecular Weight: 340.404 g/mol	logS: -2.29889	SlogP: -0.5302	Reactive groups: 0

Topological Properties
Globularity: 0.0449273	Sterimol/B1: 2.36278	Sterimol/B2: 2.78353	Sterimol/B3: 4.31026
Sterimol/B4: 5.88483	Sterimol/L: 17.7827

Surface and Volume Properties
Accessible surface: 574.101	Positive charged surface: 375.057	Negative charged surface: 199.044	Volume: 295.125
Hydrophobic surface: 306.355	Hydrophilic surface: 267.746

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00834500
CHEMDIV-ZINC00139309