MMsINC Database Search


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MMsINC code: MMs01393919

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=S)NCc1ccccc1

InChI:

InChI=1/C15H17N3O2S2/c16-22(19,20)14-8-6-13(7-9-14)11-18-15(21)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8682 kcal/mol

Physical Properties
Molecular Weight: 335.452 g/mol	logS: -4.58338	SlogP: 2.0311	Reactive groups: 1

Topological Properties
Globularity: 0.0624549	Sterimol/B1: 2.36584	Sterimol/B2: 3.61739	Sterimol/B3: 3.62064
Sterimol/B4: 7.3044	Sterimol/L: 18.4983

Surface and Volume Properties
Accessible surface: 591.82	Positive charged surface: 311.721	Negative charged surface: 280.099	Volume: 301.75
Hydrophobic surface: 359.269	Hydrophilic surface: 232.551

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

MMs01393920
ENAMINE-ZINC03357789