MMsINC Database Search


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MMsINC code: MMs03395186

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(=O)(=O)(NCC\N=C\c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O2S/c1-13-4-6-15(7-5-13)21(19,20)18-10-9-17-12-14-3-2-8-16-11-14/h2-8,11-12,18H,9-10H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1436 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.33386	SlogP: 1.78742	Reactive groups: 0

Topological Properties
Globularity: 0.046472	Sterimol/B1: 2.37338	Sterimol/B2: 3.19474	Sterimol/B3: 4.22782
Sterimol/B4: 7.85281	Sterimol/L: 16.8998

Surface and Volume Properties
Accessible surface: 566.165	Positive charged surface: 363.351	Negative charged surface: 202.814	Volume: 284.75
Hydrophobic surface: 449.972	Hydrophilic surface: 116.193

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.