MMsINC Database Search


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MMsINC code: MMs02043668

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NC(NCCc1ccccc1OC)=N)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H23N3O3S/c1-13-8-9-16(12-14(13)2)25(22,23)21-18(19)20-11-10-15-6-4-5-7-17(15)24-3/h4-9,12H,10-11H2,1-3H3,(H3,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1301 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -4.67963	SlogP: 2.35738	Reactive groups: 0

Topological Properties
Globularity: 0.0886541	Sterimol/B1: 2.45066	Sterimol/B2: 3.21235	Sterimol/B3: 4.99445
Sterimol/B4: 8.00473	Sterimol/L: 16.5715

Surface and Volume Properties
Accessible surface: 641.211	Positive charged surface: 398.333	Negative charged surface: 242.879	Volume: 340.75
Hydrophobic surface: 506.162	Hydrophilic surface: 135.049

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.