MMsINC Database Search


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MMsINC code: MMs01794977

Type: Neutral
Formula: C₁₈H₂₂N₄O₂S

SMILES:

S=C(Nc1nc(cc(n1)C)C)NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C18H22N4O2S/c1-4-5-10-24-15-8-6-14(7-9-15)16(23)21-18(25)22-17-19-12(2)11-13(3)20-17/h6-9,11H,4-5,10H2,1-3H3,(H2,19,20,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.983 kcal/mol

Physical Properties
Molecular Weight: 358.466 g/mol	logS: -6.04432	SlogP: 3.39914	Reactive groups: 0

Topological Properties
Globularity: 0.00565589	Sterimol/B1: 2.3753	Sterimol/B2: 2.51295	Sterimol/B3: 3.96249
Sterimol/B4: 6.31147	Sterimol/L: 21.2783

Surface and Volume Properties
Accessible surface: 658.35	Positive charged surface: 427.96	Negative charged surface: 230.39	Volume: 345.5
Hydrophobic surface: 497.523	Hydrophilic surface: 160.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.