MMsINC Database Search


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MMsINC code: MMs02024388

Type: Neutral
Formula: C₁₅H₁₅N₅O₃S

SMILES:

S(C(C(OC)=O)C)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C15H15N5O3S/c1-9(15(21)23-3)24-14-12-13(16-8-17-14)20(19-18-12)10-4-6-11(22-2)7-5-10/h4-9H,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.785 kcal/mol

Physical Properties
Molecular Weight: 345.383 g/mol	logS: -4.66031	SlogP: 1.8727	Reactive groups: 0

Topological Properties
Globularity: 0.0239195	Sterimol/B1: 2.15262	Sterimol/B2: 3.48961	Sterimol/B3: 4.59512
Sterimol/B4: 5.00632	Sterimol/L: 20.3821

Surface and Volume Properties
Accessible surface: 588.403	Positive charged surface: 384.742	Negative charged surface: 203.662	Volume: 305.5
Hydrophobic surface: 394.783	Hydrophilic surface: 193.62

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