MMsINC Database Search


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MMsINC code: MMs02100275

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)Cc1ccc(OC)cc1)C

InChI:

InChI=1/C18H21N3O3S/c1-12-9-16-18(17(13(12)2)20-25(4,22)23)19-11-21(16)10-14-5-7-15(24-3)8-6-14/h5-9,11,20H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.657 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.98924	SlogP: 3.34794	Reactive groups: 0

Topological Properties
Globularity: 0.163967	Sterimol/B1: 1.969	Sterimol/B2: 3.84665	Sterimol/B3: 4.73366
Sterimol/B4: 8.89857	Sterimol/L: 15.1875

Surface and Volume Properties
Accessible surface: 587.738	Positive charged surface: 375.787	Negative charged surface: 211.951	Volume: 330
Hydrophobic surface: 484.618	Hydrophilic surface: 103.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.