MMsINC Database Search


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MMsINC code: MMs00180945

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S=C1NC(C(C(=O)Nc2ccccc2)=C(N1)C)c1ccc(O)cc1O

InChI:

InChI=1/C18H17N3O3S/c1-10-15(17(24)20-11-5-3-2-4-6-11)16(21-18(25)19-10)13-8-7-12(22)9-14(13)23/h2-9,16,22-23H,1H3,(H,20,24)(H2,19,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0227 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -4.59856	SlogP: 2.6248	Reactive groups: 0

Topological Properties
Globularity: 0.1937	Sterimol/B1: 2.48371	Sterimol/B2: 3.02279	Sterimol/B3: 4.99818
Sterimol/B4: 9.8561	Sterimol/L: 15.4211

Surface and Volume Properties
Accessible surface: 566.376	Positive charged surface: 305.219	Negative charged surface: 261.157	Volume: 318.375
Hydrophobic surface: 353.147	Hydrophilic surface: 213.229

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.