MMsINC Database Search


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MMsINC code: MMs01304560

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S₂

SMILES:

S1N(C(=O)c2c1cccc2)c1ccc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C17H16N2O3S2/c20-17-15-5-1-2-6-16(15)23-19(17)13-7-9-14(10-8-13)24(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2492 kcal/mol

Physical Properties
Molecular Weight: 360.458 g/mol	logS: -4.99698	SlogP: 3.1386	Reactive groups: 0

Topological Properties
Globularity: 0.0676362	Sterimol/B1: 3.60827	Sterimol/B2: 3.65127	Sterimol/B3: 4.68994
Sterimol/B4: 5.23176	Sterimol/L: 17.466

Surface and Volume Properties
Accessible surface: 578.494	Positive charged surface: 313.507	Negative charged surface: 264.987	Volume: 311.625
Hydrophobic surface: 486.842	Hydrophilic surface: 91.652

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.