MMsINC Database Search


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MMsINC code: MMs02027598

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S=C(N)C/1=Cc2c(O\C\1=N\c1cc(OC)ccc1)c(ncc2CO)C

InChI:

InChI=1/C18H17N3O3S/c1-10-16-14(11(9-22)8-20-10)7-15(17(19)25)18(24-16)21-12-4-3-5-13(6-12)23-2/h3-8,22H,9H2,1-2H3,(H2,19,25)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3842 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -4.90782	SlogP: 2.94942	Reactive groups: 0

Topological Properties
Globularity: 0.0839714	Sterimol/B1: 2.42103	Sterimol/B2: 3.00438	Sterimol/B3: 4.72267
Sterimol/B4: 9.51959	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 584.221	Positive charged surface: 390.003	Negative charged surface: 194.218	Volume: 324.375
Hydrophobic surface: 379.505	Hydrophilic surface: 204.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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.