MMsINC Database Search


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MMsINC code: MMs01984161

Type: Neutral
Formula: C₁₇H₁₃NO₃S₂

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N(c2ccccc2O)C1=S

InChI:

InChI=1/C17H13NO3S2/c1-21-12-8-6-11(7-9-12)10-15-16(20)18(17(22)23-15)13-4-2-3-5-14(13)19/h2-10,19H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.998 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -5.75024	SlogP: 3.8066	Reactive groups: 0

Topological Properties
Globularity: 0.0471769	Sterimol/B1: 3.52638	Sterimol/B2: 3.74967	Sterimol/B3: 4.03742
Sterimol/B4: 6.04174	Sterimol/L: 18.0792

Surface and Volume Properties
Accessible surface: 562.996	Positive charged surface: 291.67	Negative charged surface: 271.326	Volume: 301.375
Hydrophobic surface: 391.362	Hydrophilic surface: 171.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.