MMsINC Database Search


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MMsINC code: MMs00606755

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S

SMILES:

S=C1NC(C(C(=O)N(C)C)=C(N1)C)c1cccc(OC)c1OC

InChI:

InChI=1/C16H21N3O3S/c1-9-12(15(20)19(2)3)13(18-16(23)17-9)10-7-6-8-11(21-4)14(10)22-5/h6-8,13H,1-5H3,(H2,17,18,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9931 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -3.49337	SlogP: 1.6803	Reactive groups: 0

Topological Properties
Globularity: 0.169058	Sterimol/B1: 2.26345	Sterimol/B2: 5.59494	Sterimol/B3: 6.04858
Sterimol/B4: 6.04989	Sterimol/L: 13.2643

Surface and Volume Properties
Accessible surface: 540.053	Positive charged surface: 376.689	Negative charged surface: 163.364	Volume: 315.125
Hydrophobic surface: 397.586	Hydrophilic surface: 142.467

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