MMsINC Database Search


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MMsINC code: MMs02098034

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)CCC)c1ccc(OC)cc1

InChI:

InChI=1/C19H23N3O3S/c1-5-10-22-12-20-19-17(22)11-13(2)14(3)18(19)21-26(23,24)16-8-6-15(25-4)7-9-16/h6-9,11-12,21H,5,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.429 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -4.57418	SlogP: 4.13894	Reactive groups: 0

Topological Properties
Globularity: 0.115134	Sterimol/B1: 2.17925	Sterimol/B2: 2.86364	Sterimol/B3: 4.83144
Sterimol/B4: 10.5706	Sterimol/L: 13.9881

Surface and Volume Properties
Accessible surface: 608.924	Positive charged surface: 402.404	Negative charged surface: 206.52	Volume: 348
Hydrophobic surface: 505.949	Hydrophilic surface: 102.975

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.