MMsINC Database Search


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MMsINC code: MMs00097009

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N(C)C

InChI:

InChI=1/C13H16N2O2S2/c1-4-17-9-5-6-10-11(7-9)19-13(14-10)18-8-12(16)15(2)3/h5-7H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7004 kcal/mol

Physical Properties
Molecular Weight: 296.415 g/mol	logS: -4.1373	SlogP: 2.8753	Reactive groups: 0

Topological Properties
Globularity: 0.0094409	Sterimol/B1: 2.51198	Sterimol/B2: 2.51425	Sterimol/B3: 3.32114
Sterimol/B4: 5.73518	Sterimol/L: 18.2566

Surface and Volume Properties
Accessible surface: 549.806	Positive charged surface: 361.374	Negative charged surface: 188.431	Volume: 273.125
Hydrophobic surface: 425.297	Hydrophilic surface: 124.509

Pharmacophoric Properties
Hydrogen bond donors: 0	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.