MMsINC Database Search


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MMsINC code: MMs01229458

Type: Neutral
Formula: C₁₅H₁₁ClN₄O₂S

SMILES:

Clc1ccc(nc1)NC(=O)CSc1oc(nn1)-c1ccccc1

InChI:

InChI=1/C15H11ClN4O2S/c16-11-6-7-12(17-8-11)18-13(21)9-23-15-20-19-14(22-15)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8033 kcal/mol

Physical Properties
Molecular Weight: 346.798 g/mol	logS: -6.75889	SlogP: 3.5158	Reactive groups: 0

Topological Properties
Globularity: 0.00176454	Sterimol/B1: 2.22881	Sterimol/B2: 2.52098	Sterimol/B3: 3.837
Sterimol/B4: 3.9481	Sterimol/L: 21.555

Surface and Volume Properties
Accessible surface: 593.587	Positive charged surface: 287.698	Negative charged surface: 305.89	Volume: 294.375
Hydrophobic surface: 422.955	Hydrophilic surface: 170.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.