MMsINC Database Search


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MMsINC code: MMs00861218

Type: Neutral
Formula: C₁₇H₁₅N₅O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C17H15N5O3S/c1-12-8-10-19-17(20-12)22-26(24,25)15-6-4-14(5-7-15)21-16(23)13-3-2-9-18-11-13/h2-11H,1H3,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0674 kcal/mol

Physical Properties
Molecular Weight: 369.405 g/mol	logS: -3.57656	SlogP: 2.23312	Reactive groups: 0

Topological Properties
Globularity: 0.0653552	Sterimol/B1: 2.4924	Sterimol/B2: 2.51399	Sterimol/B3: 5.65521
Sterimol/B4: 8.13312	Sterimol/L: 17.9549

Surface and Volume Properties
Accessible surface: 600.641	Positive charged surface: 364.555	Negative charged surface: 236.085	Volume: 322.375
Hydrophobic surface: 438.997	Hydrophilic surface: 161.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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.