MMsINC Database Search


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MMsINC code: MMs02098820

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)C2N(Cc3sccc3)C(=O)CC2)cc1

InChI:

InChI=1/C16H15ClN2O2S/c17-11-3-5-12(6-4-11)18-16(21)14-7-8-15(20)19(14)10-13-2-1-9-22-13/h1-6,9,14H,7-8,10H2,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2773 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -4.19494	SlogP: 3.7976	Reactive groups: 0

Topological Properties
Globularity: 0.0941132	Sterimol/B1: 2.40586	Sterimol/B2: 2.77269	Sterimol/B3: 4.60215
Sterimol/B4: 8.27938	Sterimol/L: 14.5528

Surface and Volume Properties
Accessible surface: 528.299	Positive charged surface: 269.236	Negative charged surface: 259.062	Volume: 296.75
Hydrophobic surface: 464.322	Hydrophilic surface: 63.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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.