MMsINC Database Search


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MMsINC code: MMs02696237

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)\C=C\c1sccc1

InChI:

InChI=1/C14H11ClN2O2S/c15-11-5-3-10(4-6-11)14(19)17-16-13(18)8-7-12-2-1-9-20-12/h1-9H,(H,16,18)(H,17,19)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4128 kcal/mol

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

Topological Properties
Globularity: 1.87506e-07	Sterimol/B1: 2.18499	Sterimol/B2: 2.18501	Sterimol/B3: 3.73679
Sterimol/B4: 4.11188	Sterimol/L: 19.498

Surface and Volume Properties
Accessible surface: 536.957	Positive charged surface: 209.206	Negative charged surface: 327.751	Volume: 267.625
Hydrophobic surface: 432.759	Hydrophilic surface: 104.198

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.