MMsINC Database Search


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MMsINC code: MMs01388223

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(CC(=O)c1ccc(OC)cc1OC)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C18H18N4O3S/c1-22-17(12-6-8-19-9-7-12)20-21-18(22)26-11-15(23)14-5-4-13(24-2)10-16(14)25-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.519 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -5.12806	SlogP: 3.2285	Reactive groups: 0

Topological Properties
Globularity: 0.00688963	Sterimol/B1: 2.4224	Sterimol/B2: 2.59016	Sterimol/B3: 3.62294
Sterimol/B4: 7.09884	Sterimol/L: 19.3611

Surface and Volume Properties
Accessible surface: 625.839	Positive charged surface: 453.129	Negative charged surface: 172.71	Volume: 339.125
Hydrophobic surface: 496.785	Hydrophilic surface: 129.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.