MMsINC Database Search


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MMsINC code: MMs01763497

Type: Neutral
Formula: C₁₆H₁₅NO₂S₂

SMILES:

S1\C(=C\C2=Cc3c(OC2C)cccc3)\C(=O)N(CC)C1=S

InChI:

InChI=1/C16H15NO2S2/c1-3-17-15(18)14(21-16(17)20)9-12-8-11-6-4-5-7-13(11)19-10(12)2/h4-10H,3H2,1-2H3/b14-9-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3264 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -5.607	SlogP: 3.615	Reactive groups: 0

Topological Properties
Globularity: 0.0580869	Sterimol/B1: 2.36028	Sterimol/B2: 4.29279	Sterimol/B3: 4.89256
Sterimol/B4: 5.39742	Sterimol/L: 16.1461

Surface and Volume Properties
Accessible surface: 534.956	Positive charged surface: 284.774	Negative charged surface: 250.181	Volume: 290.5
Hydrophobic surface: 351.223	Hydrophilic surface: 183.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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.