MMsINC Database Search


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MMsINC code: MMs00924259

Type: Neutral
Formula: C₂₀H₃₄N₄O₃S

SMILES:

S(=O)(=O)(N(CC(C)C)CC(C)C)N1CCC(CC1)C(=O)NCc1ncccc1

InChI:

InChI=1/C20H34N4O3S/c1-16(2)14-24(15-17(3)4)28(26,27)23-11-8-18(9-12-23)20(25)22-13-19-7-5-6-10-21-19/h5-7,10,16-18H,8-9,11-15H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4358 kcal/mol

Physical Properties
Molecular Weight: 410.583 g/mol	logS: -1.85306	SlogP: 2.535	Reactive groups: 0

Topological Properties
Globularity: 0.0969871	Sterimol/B1: 1.97865	Sterimol/B2: 4.24514	Sterimol/B3: 4.97523
Sterimol/B4: 8.59584	Sterimol/L: 18.4487

Surface and Volume Properties
Accessible surface: 690.279	Positive charged surface: 495.989	Negative charged surface: 194.29	Volume: 400.625
Hydrophobic surface: 531.433	Hydrophilic surface: 158.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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.