MMsINC Database Search


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MMsINC code: MMs00302661

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(OCC)=O)c1nc2cccnc2n1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0655 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -6.00602	SlogP: 3.235	Reactive groups: 0

Topological Properties
Globularity: 0.0160207	Sterimol/B1: 2.68248	Sterimol/B2: 3.21594	Sterimol/B3: 3.88388
Sterimol/B4: 7.10902	Sterimol/L: 21.2111

Surface and Volume Properties
Accessible surface: 658.737	Positive charged surface: 450.843	Negative charged surface: 207.894	Volume: 338.5
Hydrophobic surface: 490.243	Hydrophilic surface: 168.494

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.