MMsINC Database Search


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MMsINC code: MMs01491888

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\1/c2c(N(C(C)C)C/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C17H17N3O3S/c1-12(2)20-15-11-7-6-10-14(15)16(17(20)21)18-19-24(22,23)13-8-4-3-5-9-13/h3-12,19H,1-2H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6327 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -4.7108	SlogP: 2.1242	Reactive groups: 0

Topological Properties
Globularity: 0.108883	Sterimol/B1: 2.75934	Sterimol/B2: 3.93718	Sterimol/B3: 4.70617
Sterimol/B4: 8.12852	Sterimol/L: 14.3069

Surface and Volume Properties
Accessible surface: 578.29	Positive charged surface: 307.512	Negative charged surface: 270.779	Volume: 307.625
Hydrophobic surface: 428.498	Hydrophilic surface: 149.792

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.