MMsINC Database Search


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MMsINC code: MMs03203548

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(=O)(CCOc1cc(OC)ccc1-c1[nH]c2cccnc2n1)C

InChI:

InChI=1/C16H17N3O3S/c1-21-11-5-6-12(14(10-11)22-8-9-23(2)20)15-18-13-4-3-7-17-16(13)19-15/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0002 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.83057	SlogP: 2.3908	Reactive groups: 0

Topological Properties
Globularity: 0.0178728	Sterimol/B1: 1.969	Sterimol/B2: 2.47453	Sterimol/B3: 2.84946
Sterimol/B4: 12.3577	Sterimol/L: 14.9821

Surface and Volume Properties
Accessible surface: 588.116	Positive charged surface: 412.117	Negative charged surface: 175.999	Volume: 301.875
Hydrophobic surface: 492.584	Hydrophilic surface: 95.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.