MMsINC Database Search


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MMsINC code: MMs01948435

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S1CCN2C1=Nc1c(n(c3c1cc(OC)cc3)CC(=O)NC(C)C)C2=O

InChI:

InChI=1/C18H20N4O3S/c1-10(2)19-14(23)9-22-13-5-4-11(25-3)8-12(13)15-16(22)17(24)21-6-7-26-18(21)20-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8484 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -4.49634	SlogP: 2.631	Reactive groups: 0

Topological Properties
Globularity: 0.0710903	Sterimol/B1: 3.16109	Sterimol/B2: 3.58224	Sterimol/B3: 5.10384
Sterimol/B4: 9.42456	Sterimol/L: 15.0642

Surface and Volume Properties
Accessible surface: 616.888	Positive charged surface: 417.233	Negative charged surface: 194.911	Volume: 340.25
Hydrophobic surface: 430.6	Hydrophilic surface: 186.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.