MMsINC Database Search


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MMsINC code: MMs01391810

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S₂

SMILES:

S(=O)(=O)(NC(CCSC)C(=O)NCC)c1ccc(cc1)C

InChI:

InChI=1/C14H22N2O3S2/c1-4-15-14(17)13(9-10-20-3)16-21(18,19)12-7-5-11(2)6-8-12/h5-8,13,16H,4,9-10H2,1-3H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5521 kcal/mol

Physical Properties
Molecular Weight: 330.473 g/mol	logS: -3.39021	SlogP: 1.53112	Reactive groups: 0

Topological Properties
Globularity: 0.0857053	Sterimol/B1: 2.17322	Sterimol/B2: 3.38851	Sterimol/B3: 3.58367
Sterimol/B4: 9.89824	Sterimol/L: 16.5613

Surface and Volume Properties
Accessible surface: 572.896	Positive charged surface: 349.193	Negative charged surface: 223.703	Volume: 307.125
Hydrophobic surface: 417.448	Hydrophilic surface: 155.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.