MMsINC Database Search


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MMsINC code: MMs01896888

Type: Neutral
Formula: C₁₁H₁₈N₄O₂S

SMILES:

S=C1NC(=O)/C(=C\NCCCN(C)C)/C(=O)N1C

InChI:

InChI=1/C11H18N4O2S/c1-14(2)6-4-5-12-7-8-9(16)13-11(18)15(3)10(8)17/h7,12H,4-6H2,1-3H3,(H,13,16,18)/b8-7-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5157 kcal/mol

Physical Properties
Molecular Weight: 270.357 g/mol	logS: -1.82384	SlogP: -0.7153	Reactive groups: 0

Topological Properties
Globularity: 0.0310667	Sterimol/B1: 1.99442	Sterimol/B2: 2.8182	Sterimol/B3: 3.59294
Sterimol/B4: 7.09129	Sterimol/L: 17.0878

Surface and Volume Properties
Accessible surface: 511.2	Positive charged surface: 377.32	Negative charged surface: 133.88	Volume: 254.25
Hydrophobic surface: 327.788	Hydrophilic surface: 183.412

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

MMs01896891
IBS-ZINC04813112