MMsINC Database Search


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MMsINC code: MMs02875767

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S₂

SMILES:

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

InChI:

InChI=1/C16H21N3O3S2/c1-4-11-19(12-5-2)24(21,22)14-9-7-13(8-10-14)17-16(23)18-15(20)6-3/h4-5,7-10H,1-2,6,11-12H2,3H3,(H2,17,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0691 kcal/mol

Physical Properties
Molecular Weight: 367.494 g/mol	logS: -4.16561	SlogP: 2.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0503473	Sterimol/B1: 3.73696	Sterimol/B2: 4.08698	Sterimol/B3: 4.47144
Sterimol/B4: 4.68987	Sterimol/L: 20.2817

Surface and Volume Properties
Accessible surface: 621.393	Positive charged surface: 352.871	Negative charged surface: 268.523	Volume: 336.75
Hydrophobic surface: 332.538	Hydrophilic surface: 288.855

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.