MMsINC Database Search


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MMsINC code: MMs02008800

Type: Neutral
Formula: C₁₈H₂₅N₃O₃S

SMILES:

S=C(NC(C)(C)C)NCCC1=Cc2c(NC1=O)c(OC)ccc2OC

InChI:

InChI=1/C18H25N3O3S/c1-18(2,3)21-17(25)19-9-8-11-10-12-13(23-4)6-7-14(24-5)15(12)20-16(11)22/h6-7,10H,8-9H2,1-5H3,(H,20,22)(H2,19,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.019 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -4.41952	SlogP: 2.692	Reactive groups: 1

Topological Properties
Globularity: 0.0480264	Sterimol/B1: 2.74482	Sterimol/B2: 3.77458	Sterimol/B3: 5.00249
Sterimol/B4: 7.5643	Sterimol/L: 18.6548

Surface and Volume Properties
Accessible surface: 643.603	Positive charged surface: 469.743	Negative charged surface: 173.86	Volume: 348.875
Hydrophobic surface: 448.876	Hydrophilic surface: 194.727

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: no related molecules available.