MMsINC Database Search


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MMsINC code: MMs01896798

Type: Neutral
Formula: C₁₃H₂₀N₄O₂S

SMILES:

S=C1NC(=O)/C(=C/NCCCN(C)C)/C(=O)N1CC=C

InChI:

InChI=1/C13H20N4O2S/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9,14H,1,5-8H2,2-3H3,(H,15,18,20)/b10-9-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7742 kcal/mol

Physical Properties
Molecular Weight: 296.395 g/mol	logS: -2.32007	SlogP: -0.1591	Reactive groups: 0

Topological Properties
Globularity: 0.0362999	Sterimol/B1: 2.36316	Sterimol/B2: 3.8552	Sterimol/B3: 3.96769
Sterimol/B4: 6.9806	Sterimol/L: 16.9936

Surface and Volume Properties
Accessible surface: 560.451	Positive charged surface: 390.018	Negative charged surface: 170.432	Volume: 285.125
Hydrophobic surface: 335.237	Hydrophilic surface: 225.214

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

MMs01896801
IBS-ZINC04813050