MMsINC Database Search


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MMsINC code: MMs02029472

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1ccc(cc1)Cn1ccnc1SCC(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C19H16ClN3O3S/c20-14-3-1-13(2-4-14)10-23-8-7-21-19(23)27-11-18(24)22-15-5-6-16-17(9-15)26-12-25-16/h1-9H,10-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3621 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -5.95997	SlogP: 4.3107	Reactive groups: 0

Topological Properties
Globularity: 0.0474626	Sterimol/B1: 3.79688	Sterimol/B2: 3.95091	Sterimol/B3: 5.59534
Sterimol/B4: 6.55048	Sterimol/L: 18.7464

Surface and Volume Properties
Accessible surface: 650.521	Positive charged surface: 385.89	Negative charged surface: 264.631	Volume: 352.375
Hydrophobic surface: 493.981	Hydrophilic surface: 156.54

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.