MMsINC Database Search


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MMsINC code: MMs03439360

Type: Neutral
Formula: C₁₈H₁₈N₃O₃S+

SMILES:

S1(=O)Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H17N3O3S/c1-24-14-5-2-12(3-6-14)18(22)19-13-4-7-16-15(10-13)20-17-11-25(23)9-8-21(16)17/h2-7,10H,8-9,11H2,1H3,(H,19,22)/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1425 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -3.90944	SlogP: 2.5114	Reactive groups: 0

Topological Properties
Globularity: 0.0154986	Sterimol/B1: 2.50172	Sterimol/B2: 3.40818	Sterimol/B3: 3.63515
Sterimol/B4: 4.56973	Sterimol/L: 20.7527

Surface and Volume Properties
Accessible surface: 592.176	Positive charged surface: 416.961	Negative charged surface: 175.215	Volume: 319.25
Hydrophobic surface: 452.208	Hydrophilic surface: 139.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.