MMsINC Database Search


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MMsINC code: MMs01848818

Type: Neutral
Formula: C₁₈H₁₇N₅O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nnc(n1CC)-c1ncccc1

InChI:

InChI=1/C18H17N5O3S/c1-2-23-17(13-5-3-4-8-19-13)21-22-18(23)27-10-16(24)20-12-6-7-14-15(9-12)26-11-25-14/h3-9H,2,10-11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3718 kcal/mol

Physical Properties
Molecular Weight: 383.432 g/mol	logS: -5.17559	SlogP: 3.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0110002	Sterimol/B1: 2.13604	Sterimol/B2: 2.49427	Sterimol/B3: 3.3385
Sterimol/B4: 6.80208	Sterimol/L: 22.127

Surface and Volume Properties
Accessible surface: 638.772	Positive charged surface: 410.854	Negative charged surface: 227.918	Volume: 342.25
Hydrophobic surface: 447.257	Hydrophilic surface: 191.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.