MMsINC Database Search


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MMsINC code: MMs00898735

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

s1c2ncccc2nc1-c1cc(NC(=O)c2ccccc2OCC)ccc1

InChI:

InChI=1/C21H17N3O2S/c1-2-26-18-11-4-3-9-16(18)19(25)23-15-8-5-7-14(13-15)20-24-17-10-6-12-22-21(17)27-20/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.716 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.60959	SlogP: 5.0093	Reactive groups: 0

Topological Properties
Globularity: 0.0347643	Sterimol/B1: 2.46003	Sterimol/B2: 2.46245	Sterimol/B3: 4.40121
Sterimol/B4: 10.1928	Sterimol/L: 18.3033

Surface and Volume Properties
Accessible surface: 647.038	Positive charged surface: 387.3	Negative charged surface: 259.738	Volume: 349.5
Hydrophobic surface: 541.397	Hydrophilic surface: 105.641

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.