MMsINC Database Search


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MMsINC code: MMs00437306

Type: Neutral
Formula: C₁₇H₁₉N₅O₄S

SMILES:

S(CC=1NC(=O)NC(C=1C(OC)=O)c1cc(OC)ccc1)c1ncnn1C

InChI:

InChI=1/C17H19N5O4S/c1-22-17(18-9-19-22)27-8-12-13(15(23)26-3)14(21-16(24)20-12)10-5-4-6-11(7-10)25-2/h4-7,9,14H,8H2,1-3H3,(H2,20,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8986 kcal/mol

Physical Properties
Molecular Weight: 389.436 g/mol	logS: -4.47057	SlogP: 1.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0800552	Sterimol/B1: 2.29396	Sterimol/B2: 5.15524	Sterimol/B3: 5.42737
Sterimol/B4: 6.25196	Sterimol/L: 17.4854

Surface and Volume Properties
Accessible surface: 634.074	Positive charged surface: 459.326	Negative charged surface: 174.748	Volume: 344.375
Hydrophobic surface: 403.758	Hydrophilic surface: 230.316

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.