MMsINC Database Search


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MMsINC code: MMs02785329

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S₂

SMILES:

S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(C(C)c2ccccc2)C1=S

InChI:

InChI=1/C18H14N2O3S2/c1-12(14-7-3-2-4-8-14)19-17(21)16(25-18(19)24)11-13-6-5-9-15(10-13)20(22)23/h2-12H,1H3/b16-11-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.957 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -7.12329	SlogP: 4.6527	Reactive groups: 0

Topological Properties
Globularity: 0.0729941	Sterimol/B1: 2.1622	Sterimol/B2: 3.64231	Sterimol/B3: 5.7704
Sterimol/B4: 6.30864	Sterimol/L: 16.3348

Surface and Volume Properties
Accessible surface: 576.813	Positive charged surface: 230.986	Negative charged surface: 345.827	Volume: 323
Hydrophobic surface: 374.374	Hydrophilic surface: 202.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.