MMsINC Database Search


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MMsINC code: MMs02775154

Type: Neutral
Formula: C₁₇H₁₅NO₃S₂

SMILES:

S1\C(=C\c2oc(Sc3ccc(cc3)C)cc2)\C(=O)N(CC)C1=O

InChI:

InChI=1/C17H15NO3S2/c1-3-18-16(19)14(23-17(18)20)10-12-6-9-15(21-12)22-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8973 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -6.69389	SlogP: 4.79542	Reactive groups: 0

Topological Properties
Globularity: 0.076847	Sterimol/B1: 2.75211	Sterimol/B2: 3.09603	Sterimol/B3: 4.76857
Sterimol/B4: 7.2421	Sterimol/L: 16.7426

Surface and Volume Properties
Accessible surface: 581.994	Positive charged surface: 303.167	Negative charged surface: 278.827	Volume: 311.125
Hydrophobic surface: 449.486	Hydrophilic surface: 132.508

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.