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MMsINC code: MMs01341224

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

s1c2N=C(SC(C(=O)C)C(=O)NC)N(CC=C)C(=O)c2cc1CC

InChI:

InChI=1/C16H19N3O3S2/c1-5-7-19-15(22)11-8-10(6-2)23-14(11)18-16(19)24-12(9(3)20)13(21)17-4/h5,8,12H,1,6-7H2,2-4H3,(H,17,21)/t12-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8611 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -4.62098	SlogP: 2.37657	Reactive groups: 0

Topological Properties
Globularity: 0.093343	Sterimol/B1: 2.43594	Sterimol/B2: 3.6111	Sterimol/B3: 3.9173
Sterimol/B4: 9.25766	Sterimol/L: 16.4134

Surface and Volume Properties
Accessible surface: 603.604	Positive charged surface: 375.825	Negative charged surface: 227.78	Volume: 329.75
Hydrophobic surface: 402.614	Hydrophilic surface: 200.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01341227 ENAMINE-ZINC03268780	MMs01341226 ENAMINE-ZINC03268780	MMs01341228 ENAMINE-ZINC03268780
MMs01341225 ENAMINE-ZINC03268780