MMsINC Database Search


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MMsINC code: MMs00741212

Type: Neutral
Formula: C₁₈H₁₃NO₃S₂

SMILES:

S1\C(=C/c2ccc(OC(=O)c3cc(ccc3)C)cc2)\C(=O)NC1=S

InChI:

InChI=1/C18H13NO3S2/c1-11-3-2-4-13(9-11)17(21)22-14-7-5-12(6-8-14)10-15-16(20)19-18(23)24-15/h2-10H,1H3,(H,19,20,23)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4276 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -6.93192	SlogP: 3.70302	Reactive groups: 0

Topological Properties
Globularity: 0.0366782	Sterimol/B1: 2.36144	Sterimol/B2: 3.05781	Sterimol/B3: 4.69225
Sterimol/B4: 6.4189	Sterimol/L: 18.8495

Surface and Volume Properties
Accessible surface: 604.076	Positive charged surface: 281.404	Negative charged surface: 322.673	Volume: 314.5
Hydrophobic surface: 379.97	Hydrophilic surface: 224.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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.