MMsINC Database Search


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MMsINC code: MMs02592031

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

s1c2CCCCc2c2c1ncnc2Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H15N3O2S/c21-17(22)10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)23-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7231 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.54246	SlogP: 4.01184	Reactive groups: 0

Topological Properties
Globularity: 0.0363983	Sterimol/B1: 2.23098	Sterimol/B2: 3.70009	Sterimol/B3: 4.66521
Sterimol/B4: 6.03691	Sterimol/L: 15.2748

Surface and Volume Properties
Accessible surface: 534.877	Positive charged surface: 330.1	Negative charged surface: 199.996	Volume: 291.125
Hydrophobic surface: 369.175	Hydrophilic surface: 165.702

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02592032
OTAVA-ZINC05332638