MMsINC Database Search


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MMsINC code: MMs02583625

Type: Neutral
Formula: C₁₈H₁₃NO₃S₂

SMILES:

S1\C(=C\c2ccc(cc2)C)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9356 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -6.50513	SlogP: 4.09902	Reactive groups: 0

Topological Properties
Globularity: 0.10288	Sterimol/B1: 2.30038	Sterimol/B2: 4.2822	Sterimol/B3: 4.3432
Sterimol/B4: 8.54845	Sterimol/L: 14.3854

Surface and Volume Properties
Accessible surface: 583.702	Positive charged surface: 278.086	Negative charged surface: 305.616	Volume: 313.25
Hydrophobic surface: 358.36	Hydrophilic surface: 225.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02583626
OTAVA-ZINC04341285