MMsINC Database Search


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MMsINC code: MMs00586805

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S=C1NC(C(C(=O)NC)=C(N1)C)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C18H19N3O2S/c1-10-15(17(22)19-2)16(21-18(24)20-10)13-8-9-14(23-3)12-7-5-4-6-11(12)13/h4-9,16H,1-3H3,(H,19,22)(H2,20,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7665 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -5.42686	SlogP: 2.4827	Reactive groups: 0

Topological Properties
Globularity: 0.266606	Sterimol/B1: 3.16937	Sterimol/B2: 4.8849	Sterimol/B3: 5.18773
Sterimol/B4: 6.4652	Sterimol/L: 13.3922

Surface and Volume Properties
Accessible surface: 554.648	Positive charged surface: 349.384	Negative charged surface: 198.738	Volume: 320.5
Hydrophobic surface: 407.164	Hydrophilic surface: 147.484

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.