MMsINC Database Search


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MMsINC code: MMs02801354

Type: Neutral
Formula: C₁₈H₁₇N₅O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C18H17N5O3S/c1-13-11-12-19-17(20-13)23-27(25,26)16-9-7-15(8-10-16)22-18(24)21-14-5-3-2-4-6-14/h2-12H,1H3,(H,19,20,23)(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7533 kcal/mol

Physical Properties
Molecular Weight: 383.432 g/mol	logS: -4.73188	SlogP: 3.22982	Reactive groups: 0

Topological Properties
Globularity: 0.0934072	Sterimol/B1: 2.06037	Sterimol/B2: 4.17728	Sterimol/B3: 4.45205
Sterimol/B4: 8.28989	Sterimol/L: 17.5893

Surface and Volume Properties
Accessible surface: 633.053	Positive charged surface: 371.621	Negative charged surface: 261.432	Volume: 339.75
Hydrophobic surface: 464.754	Hydrophilic surface: 168.299

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.