MMsINC Database Search


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MMsINC code: MMs02725880

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S₂

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(NC(=S)NC(=O)C)cc1

InChI:

InChI=1/C17H19N3O3S2/c1-3-20(15-7-5-4-6-8-15)25(22,23)16-11-9-14(10-12-16)19-17(24)18-13(2)21/h4-12H,3H2,1-2H3,(H2,18,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.827 kcal/mol

Physical Properties
Molecular Weight: 377.489 g/mol	logS: -5.12245	SlogP: 2.7347	Reactive groups: 0

Topological Properties
Globularity: 0.0629059	Sterimol/B1: 2.17504	Sterimol/B2: 2.3779	Sterimol/B3: 5.72737
Sterimol/B4: 7.74258	Sterimol/L: 17.783

Surface and Volume Properties
Accessible surface: 593.199	Positive charged surface: 317.984	Negative charged surface: 275.215	Volume: 333.125
Hydrophobic surface: 396.413	Hydrophilic surface: 196.786

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.