MMsINC Database Search


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MMsINC code: MMs02141858

Type: Neutral
Formula: C₁₅H₁₃N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccc(cc1)C#N)c1ccc(cc1)C

InChI:

InChI=1/C15H13N3O3S/c1-11-2-8-14(9-3-11)22(20,21)18-15(19)17-13-6-4-12(10-16)5-7-13/h2-9H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0506 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -4.29999	SlogP: 2.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0612352	Sterimol/B1: 2.69397	Sterimol/B2: 2.81216	Sterimol/B3: 4.53644
Sterimol/B4: 7.94884	Sterimol/L: 15.2824

Surface and Volume Properties
Accessible surface: 540.882	Positive charged surface: 273.464	Negative charged surface: 267.418	Volume: 277.5
Hydrophobic surface: 338.594	Hydrophilic surface: 202.288

Pharmacophoric Properties
Hydrogen bond donors: 2	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.