MMsINC Database Search


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MMsINC code: MMs02696240

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)\C=C\c1sccc1

InChI:

InChI=1/C14H11ClN2O2S/c15-11-4-1-3-10(9-11)14(19)17-16-13(18)7-6-12-5-2-8-20-12/h1-9H,(H,16,18)(H,17,19)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5679 kcal/mol

Physical Properties
Molecular Weight: 306.773 g/mol	logS: -4.63018	SlogP: 2.8759	Reactive groups: 0

Topological Properties
Globularity: 1.2301e-07	Sterimol/B1: 2.1781	Sterimol/B2: 2.1919	Sterimol/B3: 3.0364
Sterimol/B4: 6.00784	Sterimol/L: 18.3252

Surface and Volume Properties
Accessible surface: 534.918	Positive charged surface: 204.178	Negative charged surface: 330.74	Volume: 265.625
Hydrophobic surface: 434.394	Hydrophilic surface: 100.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.