MMsINC Database Search


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MMsINC code: MMs00386777

Type: Neutral
Formula: C₁₇H₁₈N₂OS₃

SMILES:

S1\C(=C/C=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(CCC)C1=S

InChI:

InChI=1/C17H18N2OS3/c1-3-11-19-16(20)14(23-17(19)21)9-10-15-18(4-2)12-7-5-6-8-13(12)22-15/h5-10H,3-4,11H2,1-2H3/b14-9+,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8282 kcal/mol

Physical Properties
Molecular Weight: 362.542 g/mol	logS: -6.24985	SlogP: 4.6142	Reactive groups: 0

Topological Properties
Globularity: 0.0324023	Sterimol/B1: 2.49121	Sterimol/B2: 3.06448	Sterimol/B3: 4.21284
Sterimol/B4: 7.09376	Sterimol/L: 17.7496

Surface and Volume Properties
Accessible surface: 604.936	Positive charged surface: 308.601	Negative charged surface: 296.335	Volume: 330
Hydrophobic surface: 372.536	Hydrophilic surface: 232.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.