MMsINC Database Search


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MMsINC code: MMs01980629

Type: Neutral
Formula: C₁₈H₁₅N₅O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H15N5O4S/c24-16(13-5-2-1-3-6-13)22-18(25)21-14-7-9-15(10-8-14)28(26,27)23-17-19-11-4-12-20-17/h1-12H,(H,19,20,23)(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5427 kcal/mol

Physical Properties
Molecular Weight: 397.415 g/mol	logS: -4.74984	SlogP: 2.2393	Reactive groups: 0

Topological Properties
Globularity: 0.0226214	Sterimol/B1: 3.16942	Sterimol/B2: 3.96051	Sterimol/B3: 4.04817
Sterimol/B4: 6.28943	Sterimol/L: 19.971

Surface and Volume Properties
Accessible surface: 625.05	Positive charged surface: 354.427	Negative charged surface: 270.623	Volume: 339
Hydrophobic surface: 422.437	Hydrophilic surface: 202.613

Pharmacophoric Properties
Hydrogen bond donors: 3	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.