MMsINC Database Search


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MMsINC code: MMs01074083

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NNC(=O)Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15N3O3S/c1-11-7-9-13(10-8-11)21(19,20)17-16-14(18)15-12-5-3-2-4-6-12/h2-10,17H,1H3,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7189 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -3.92899	SlogP: 2.01002	Reactive groups: 0

Topological Properties
Globularity: 0.0302186	Sterimol/B1: 2.41561	Sterimol/B2: 2.99909	Sterimol/B3: 4.77241
Sterimol/B4: 5.78855	Sterimol/L: 17.6549

Surface and Volume Properties
Accessible surface: 540.967	Positive charged surface: 278.251	Negative charged surface: 262.717	Volume: 270.25
Hydrophobic surface: 398.425	Hydrophilic surface: 142.542

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.