MMsINC Database Search


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MMsINC code: MMs02632729

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃S

SMILES:

Clc1ccc(N2C(S(=O)(=O)CC2=O)c2cccnc2)cc1

InChI:

InChI=1/C14H11ClN2O3S/c15-11-3-5-12(6-4-11)17-13(18)9-21(19,20)14(17)10-2-1-7-16-8-10/h1-8,14H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6778 kcal/mol

Physical Properties
Molecular Weight: 322.772 g/mol	logS: -2.86577	SlogP: 2.2907	Reactive groups: 0

Topological Properties
Globularity: 0.269669	Sterimol/B1: 2.36607	Sterimol/B2: 3.08256	Sterimol/B3: 4.18805
Sterimol/B4: 8.06304	Sterimol/L: 12.5625

Surface and Volume Properties
Accessible surface: 490.775	Positive charged surface: 230.758	Negative charged surface: 260.017	Volume: 266.375
Hydrophobic surface: 371.992	Hydrophilic surface: 118.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.